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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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

C65H60F3N23O15S4 — CID 159189059

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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 (PubChem CID 159189059) has the molecular formula C65H60F3N23O15S4 and a molecular weight of 1588.60 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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.

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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
• PubChem CID: 159189059
• Molecular Formula: C65H60F3N23O15S4
• Molecular Weight: 1588.60 g/mol
• Exact Mass: 1587.35
• 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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
• SMILES: 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(-c3cc(C(F)(F)F)nn3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C17H18N6O3S.C16H13F3N6O3S.C16H14N6O5S.C16H15N5O4S/c1-9(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;1-8(26)7-29-15-20-14(21-22-15)10-3-9(4-11(5-10)25(27)28)12-6-13(16(17,18)19)23-24(12)2;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/h5-7H,8H2,1-4H3,(H,18,19,20);3-6H,7H2,1-2H3,(H,20,21,22);2-6H,7-8H2,1H3,(H,24,25)(H,18,19,20);4-6H,7H2,1-3H3,(H,17,18,19)
• InChIKey: PFDMYSYZSGTVEE-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 523.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.60
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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?

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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 (CID 159189059) 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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.

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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?

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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 is 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(-c3cc(C(F)(F)F)nn3C)cc([N+](=O)[O-])c2)n1.CC(=O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1.

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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?

The InChIKey is PFDMYSYZSGTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S.C16H13F3N6O3S.C16H14N6O5S.C16H15N5O4S/c1-9(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;1-8(26)7-29-15-20-14(21-22-15)10-3-9(4-11(5-10)25(27)28)12-6-13(16(17,18)19)23-24(12)2;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/h5-7H,8H2,1-4H3,(H,18,19,20);3-6H,7H2,1-2H3,(H,20,21,22);2-6H,7-8H2,1H3,(H,24,25)(H,18,19,20);4-6H,7H2,1-3H3,(H,17,18,19).

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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?

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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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 has a molecular weight of 1588.60 g/mol, XLogP of 11.90, 26 rotatable bonds, 5 hydrogen bond donors, and 33 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitrophenyl]-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 is sourced from PubChem (CID 159189059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).