5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole

C18H16N4O4S2 — CID 133393146

IUPAC5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
SMILESCS(=O)(=O)c1cccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S2/c1-28(25,26)15-9-5-8-14(16(15)22(23)24)27-18-19-17(12-10-11-12)21(20-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyQKCUANARXJRQES-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.61
Rot. Bonds6

About 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole

5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole (PubChem CID 133393146) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
PubChem CID133393146
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
SMILESCS(=O)(=O)c1cccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S2/c1-28(25,26)15-9-5-8-14(16(15)22(23)24)27-18-19-17(12-10-11-12)21(20-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3
InChIKeyQKCUANARXJRQES-UHFFFAOYSA-N
XLogP3.61
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine
CID 133425866
5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
CID 133425867
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8636040
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133425859
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967203
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967204
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
CID 126829819
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133416284
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole
CID 52673975

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole (CID 133393146) is 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole is CS(=O)(=O)c1cccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c1[N+](=O)[O-].
What is the InChIKey of 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole?
The InChIKey is QKCUANARXJRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-28(25,26)15-9-5-8-14(16(15)22(23)24)27-18-19-17(12-10-11-12)21(20-18)13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole?
5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole has a molecular weight of 416.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 133393146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).