2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C24H29ClN6OS2 — CID 1156585

IUPAC2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H29ClN6OS2/c1-15-7-4-5-10-20(15)28-22(32)14-34-24-30-29-21(31(24)19-9-6-8-18(25)12-19)13-33-23-26-16(2)11-17(3)27-23/h6,8-9,11-12,15,20H,4-5,7,10,13-14H2,1-3H3,(H,28,32)/t15-,20+/m0/s1
InChIKeyJWWLFVPGHLRADB-MGPUTAFESA-N
MW517.12 g/mol
LogP5.41
Rot. Bonds8

About 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 1156585) has the molecular formula C24H29ClN6OS2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID1156585
Molecular FormulaC24H29ClN6OS2
Molecular Weight517.12 g/mol
Exact Mass516.15
IUPAC Name2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H29ClN6OS2/c1-15-7-4-5-10-20(15)28-22(32)14-34-24-30-29-21(31(24)19-9-6-8-18(25)12-19)13-33-23-26-16(2)11-17(3)27-23/h6,8-9,11-12,15,20H,4-5,7,10,13-14H2,1-3H3,(H,28,32)/t15-,20+/m0/s1
InChIKeyJWWLFVPGHLRADB-MGPUTAFESA-N
XLogP5.41
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8858666
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
N-(2-methylcyclohexyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4566895
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7724108
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1170120
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1157559
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
N-(2,3-dimethylcyclohexyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514264
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4269081
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 1156585) is 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is JWWLFVPGHLRADB-MGPUTAFESA-N. The full InChI is InChI=1S/C24H29ClN6OS2/c1-15-7-4-5-10-20(15)28-22(32)14-34-24-30-29-21(31(24)19-9-6-8-18(25)12-19)13-33-23-26-16(2)11-17(3)27-23/h6,8-9,11-12,15,20H,4-5,7,10,13-14H2,1-3H3,(H,28,32)/t15-,20+/m0/s1.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 517.12 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 1156585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).