methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate

C19H23ClN4O3S — CID 55843613

IUPACmethyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2nncn2-c2cccc(Cl)c2)CCC(C)CC1
InChIInChI=1S/C19H23ClN4O3S/c1-13-6-8-19(9-7-13,17(26)27-2)22-16(25)11-28-18-23-21-12-24(18)15-5-3-4-14(20)10-15/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,22,25)
InChIKeyNSSQADAQAHFEDJ-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.25
Rot. Bonds6

About methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55843613) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55843613
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Namemethyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2nncn2-c2cccc(Cl)c2)CCC(C)CC1
InChIInChI=1S/C19H23ClN4O3S/c1-13-6-8-19(9-7-13,17(26)27-2)22-16(25)11-28-18-23-21-12-24(18)15-5-3-4-14(20)10-15/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,22,25)
InChIKeyNSSQADAQAHFEDJ-UHFFFAOYSA-N
XLogP3.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[1-(4-bromophenyl)cyclopropyl]-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55825441
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86927103
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 46541462
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 51140640
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55876839
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55843613) is methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CSc2nncn2-c2cccc(Cl)c2)CCC(C)CC1.
What is the InChIKey of methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is NSSQADAQAHFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-13-6-8-19(9-7-13,17(26)27-2)22-16(25)11-28-18-23-21-12-24(18)15-5-3-4-14(20)10-15/h3-5,10,12-13H,6-9,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 422.94 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55843613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).