4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

C17H15ClN4O4S2 — CID 2797277

IUPAC4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1SCc1n[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN4O4S2/c1-25-13-8-15(14(26-2)7-12(13)22(23)24)28-9-16-19-20-17(27)21(16)11-5-3-4-10(18)6-11/h3-8H,9H2,1-2H3,(H,20,27)
InChIKeyGTGAEXDSNFKESK-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.80
Rot. Bonds7

About 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2797277) has the molecular formula C17H15ClN4O4S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2797277
Molecular FormulaC17H15ClN4O4S2
Molecular Weight438.92 g/mol
Exact Mass438.02
IUPAC Name4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1SCc1n[nH]c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN4O4S2/c1-25-13-8-15(14(26-2)7-12(13)22(23)24)28-9-16-19-20-17(27)21(16)11-5-3-4-10(18)6-11/h3-8H,9H2,1-2H3,(H,20,27)
InChIKeyGTGAEXDSNFKESK-UHFFFAOYSA-N
XLogP4.80
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 2797277) is 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is COc1cc([N+](=O)[O-])c(OC)cc1SCc1n[nH]c(=S)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTGAEXDSNFKESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S2/c1-25-13-8-15(14(26-2)7-12(13)22(23)24)28-9-16-19-20-17(27)21(16)11-5-3-4-10(18)6-11/h3-8H,9H2,1-2H3,(H,20,27).
What are the key properties of 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 438.92 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[(2,5-dimethoxy-4-nitrophenyl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).