2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C18H25N5O2S — CID 2524799

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2N)cc1
InChIInChI=1S/C18H25N5O2S/c1-12-5-3-4-6-15(12)20-16(24)11-26-18-22-21-17(23(18)19)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11,19H2,1-2H3,(H,20,24)/t12-,15-/m1/s1
InChIKeyREFYHVWXRPAQOE-IUODEOHRSA-N
MW375.50 g/mol
LogP2.45
Rot. Bonds6

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 2524799) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID2524799
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2N)cc1
InChIInChI=1S/C18H25N5O2S/c1-12-5-3-4-6-15(12)20-16(24)11-26-18-22-21-17(23(18)19)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11,19H2,1-2H3,(H,20,24)/t12-,15-/m1/s1
InChIKeyREFYHVWXRPAQOE-IUODEOHRSA-N
XLogP2.45
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1233840
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2599271
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7955080
cyclohexyl 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19194748
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2580761
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 2524799) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is REFYHVWXRPAQOE-IUODEOHRSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12-5-3-4-6-15(12)20-16(24)11-26-18-22-21-17(23(18)19)13-7-9-14(25-2)10-8-13/h7-10,12,15H,3-6,11,19H2,1-2H3,(H,20,24)/t12-,15-/m1/s1.
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 375.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 2524799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).