1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

C85H80N28O19S5 — CID 159203801

About 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide

1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (PubChem CID 159203801) has the molecular formula C85H80N28O19S5 and a molecular weight of 1958.09 g/mol. Its IUPAC name is 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

Molecular Properties

• Compound Name: 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• PubChem CID: 159203801
• Molecular Formula: C85H80N28O19S5
• Molecular Weight: 1958.09 g/mol
• Exact Mass: 1956.48
• IUPAC Name: 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide
• SMILES: CC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(C)nn(C)c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(C)noc3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(N=O)cc(-c3cc[nH][n+]3C)c2)n1.[OH-]
• InChI: InChI=1S/C21H17N5O4S.C17H18N6O3S.C16H14N6O5S.C16H15N5O4S.C15H14N6O2S.H2O/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14;1-9(24)8-27-17-18-16(19-20-17)13-5-12(6-14(7-13)23(25)26)15-10(2)21-22(4)11(15)3;1-9(23)8-28-16-18-15(19-20-16)11-2-10(3-13(4-11)22(26)27)12-5-17-21(6-12)7-14(24)25;1-8(22)7-26-16-17-15(18-19-16)12-4-11(5-13(6-12)21(23)24)14-9(2)20-25-10(14)3;1-9(22)8-24-15-17-14(18-19-15)11-5-10(6-12(7-11)20-23)13-3-4-16-21(13)2;/h3-10H,11H2,1-2H3,(H,22,23,24);5-7H,8H2,1-4H3,(H,18,19,20);2-6H,7-8H2,1H3,(H,24,25)(H,18,19,20);4-6H,7H2,1-3H3,(H,17,18,19);3-7H,8H2,1-2H3,(H,17,18,19);1H2
• InChIKey: CJSLUDGCMCKHDD-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 669.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.09
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The IUPAC name of 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide (CID 159203801) is 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide.

What is the SMILES notation for 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The canonical SMILES for 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is CC(=O)CSc1n[nH]c(-c2cc(-c3c(-c4ccccc4)noc3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(C)nn(C)c3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3c(C)noc3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(N=O)cc(-c3cc[nH][n+]3C)c2)n1.[OH-].

What is the InChIKey of 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

The InChIKey is CJSLUDGCMCKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S.C17H18N6O3S.C16H14N6O5S.C16H15N5O4S.C15H14N6O2S.H2O/c1-12(27)11-31-21-22-20(23-24-21)16-8-15(9-17(10-16)26(28)29)18-13(2)30-25-19(18)14-6-4-3-5-7-14;1-9(24)8-27-17-18-16(19-20-17)13-5-12(6-14(7-13)23(25)26)15-10(2)21-22(4)11(15)3;1-9(23)8-28-16-18-15(19-20-16)11-2-10(3-13(4-11)22(26)27)12-5-17-21(6-12)7-14(24)25;1-8(22)7-26-16-17-15(18-19-16)12-4-11(5-13(6-12)21(23)24)14-9(2)20-25-10(14)3;1-9(22)8-24-15-17-14(18-19-15)11-5-10(6-12(7-11)20-23)13-3-4-16-21(13)2;/h3-10H,11H2,1-2H3,(H,22,23,24);5-7H,8H2,1-4H3,(H,18,19,20);2-6H,7-8H2,1H3,(H,24,25)(H,18,19,20);4-6H,7H2,1-3H3,(H,17,18,19);3-7H,8H2,1-2H3,(H,17,18,19);1H2.

What are the key properties of 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide?

1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide has a molecular weight of 1958.09 g/mol, XLogP of 15.31, 33 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;1-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;2-[4-[3-nitro-5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]pyrazol-1-yl]acetic acid;1-[[5-[3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;hydroxide is sourced from PubChem (CID 159203801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).