1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C79H69N17O14S4 — CID 161218723

IUPAC1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cc(-c3ccc(NC(C)=O)cc3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cccc(O)c3)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)N=CC4)cc([N+](=O)[O-])c2)n1.CCCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C22H21N5O3S.C20H18N4O4S.C19H15N5O3S.C18H15N3O4S/c1-3-7-26-8-6-16-9-15(4-5-20(16)26)17-10-18(12-19(11-17)27(29)30)21-23-22(25-24-21)31-13-14(2)28;1-12(25)11-29-20-10-19(22-23-20)16-7-15(8-18(9-16)24(27)28)14-3-5-17(6-4-14)21-13(2)26;1-11(25)10-28-19-21-18(22-23-19)15-6-14(7-16(8-15)24(26)27)13-3-2-12-4-5-20-17(12)9-13;1-11(22)10-26-18-9-17(19-20-18)14-5-13(6-15(7-14)21(24)25)12-3-2-4-16(23)8-12/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,24,25);3-9H,10-11H2,1-2H3,(H,21,26);2-3,5-9H,4,10H2,1H3,(H,21,22,23);2-8,23H,9-10H2,1H3
InChIKeyXFKHLJJAVONPQB-UHFFFAOYSA-N
MW1608.79 g/mol
LogP16.92
Rot. Bonds25

About 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 161218723) has the molecular formula C79H69N17O14S4 and a molecular weight of 1608.79 g/mol. Its IUPAC name is 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID161218723
Molecular FormulaC79H69N17O14S4
Molecular Weight1608.79 g/mol
Exact Mass1607.41
IUPAC Name1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2cc(-c3ccc(NC(C)=O)cc3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cccc(O)c3)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)N=CC4)cc([N+](=O)[O-])c2)n1.CCCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C22H21N5O3S.C20H18N4O4S.C19H15N5O3S.C18H15N3O4S/c1-3-7-26-8-6-16-9-15(4-5-20(16)26)17-10-18(12-19(11-17)27(29)30)21-23-22(25-24-21)31-13-14(2)28;1-12(25)11-29-20-10-19(22-23-20)16-7-15(8-18(9-16)24(27)28)14-3-5-17(6-4-14)21-13(2)26;1-11(25)10-28-19-21-18(22-23-19)15-6-14(7-16(8-15)24(26)27)13-3-2-12-4-5-20-17(12)9-13;1-11(22)10-26-18-9-17(19-20-18)14-5-13(6-15(7-14)21(24)25)12-3-2-4-16(23)8-12/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,24,25);3-9H,10-11H2,1-2H3,(H,21,26);2-3,5-9H,4,10H2,1H3,(H,21,22,23);2-8,23H,9-10H2,1H3
InChIKeyXFKHLJJAVONPQB-UHFFFAOYSA-N
XLogP16.92
TPSA440.04 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.79
LogP ≤ 516.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;methane;1-[[5-[3-(1-methylindol-5-yl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 158504801
1-[[5-[3-(1,3-benzothiazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 157554271
1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;hydroxide
CID 157629333
1-[[5-[3-(9H-carbazol-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 158023206
1-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-inden-5-yl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-isoindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-(3-nitro-5-quinolin-6-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
CID 158080976
1-[[5-[3-(4-hydroxy-2-methylphenyl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(1H-indazol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;methane
CID 161849931

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 161218723) is 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSC1=NN=C(c2cc(-c3ccc(NC(C)=O)cc3)cc([N+](=O)[O-])c2)C1.CC(=O)CSC1=NN=C(c2cc(-c3cccc(O)c3)cc([N+](=O)[O-])c2)C1.CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)N=CC4)cc([N+](=O)[O-])c2)n1.CCCn1ccc2cc(-c3cc(-c4nc(SCC(C)=O)n[nH]4)cc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is XFKHLJJAVONPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S.C20H18N4O4S.C19H15N5O3S.C18H15N3O4S/c1-3-7-26-8-6-16-9-15(4-5-20(16)26)17-10-18(12-19(11-17)27(29)30)21-23-22(25-24-21)31-13-14(2)28;1-12(25)11-29-20-10-19(22-23-20)16-7-15(8-18(9-16)24(27)28)14-3-5-17(6-4-14)21-13(2)26;1-11(25)10-28-19-21-18(22-23-19)15-6-14(7-16(8-15)24(26)27)13-3-2-12-4-5-20-17(12)9-13;1-11(22)10-26-18-9-17(19-20-18)14-5-13(6-15(7-14)21(24)25)12-3-2-4-16(23)8-12/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,24,25);3-9H,10-11H2,1-2H3,(H,21,26);2-3,5-9H,4,10H2,1H3,(H,21,22,23);2-8,23H,9-10H2,1H3.
What are the key properties of 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 1608.79 g/mol, XLogP of 16.92, 25 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(3-hydroxyphenyl)-5-nitrophenyl]-4H-pyrazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(3H-indol-6-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;N-[4-[3-nitro-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]phenyl]acetamide;1-[[5-[3-nitro-5-(1-propylindol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 161218723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).