2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C18H15ClN4O3S2 — CID 38113621

IUPAC2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCn1c(CSc2ccccc2Cl)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3S2/c1-22-17(11-27-16-5-3-2-4-14(16)19)20-21-18(22)28-10-15(24)12-6-8-13(9-7-12)23(25)26/h2-9H,10-11H2,1H3
InChIKeyOKIAVMCWDLPIAO-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.64
Rot. Bonds8

About 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 38113621) has the molecular formula C18H15ClN4O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID38113621
Molecular FormulaC18H15ClN4O3S2
Molecular Weight434.93 g/mol
Exact Mass434.03
IUPAC Name2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCn1c(CSc2ccccc2Cl)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3S2/c1-22-17(11-27-16-5-3-2-4-14(16)19)20-21-18(22)28-10-15(24)12-6-8-13(9-7-12)23(25)26/h2-9H,10-11H2,1H3
InChIKeyOKIAVMCWDLPIAO-UHFFFAOYSA-N
XLogP4.64
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.64
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

1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3143182
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 28563473
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126346776
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2820514
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 38113621) is 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Cn1c(CSc2ccccc2Cl)nnc1SCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is OKIAVMCWDLPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S2/c1-22-17(11-27-16-5-3-2-4-14(16)19)20-21-18(22)28-10-15(24)12-6-8-13(9-7-12)23(25)26/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 434.93 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 38113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).