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

C17H23N5O2S — CID 3788452

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-24-14-9-7-13(8-10-14)19-15(23)11-25-17-21-20-16(22(17)18)12-5-3-2-4-6-12/h7-10,12H,2-6,11,18H2,1H3,(H,19,23)
InChIKeyUSKFQPXNXQPLOS-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.78
Rot. Bonds6

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

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3788452) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3788452
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C17H23N5O2S/c1-24-14-9-7-13(8-10-14)19-15(23)11-25-17-21-20-16(22(17)18)12-5-3-2-4-6-12/h7-10,12H,2-6,11,18H2,1H3,(H,19,23)
InChIKeyUSKFQPXNXQPLOS-UHFFFAOYSA-N
XLogP2.78
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3788452) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is USKFQPXNXQPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-24-14-9-7-13(8-10-14)19-15(23)11-25-17-21-20-16(22(17)18)12-5-3-2-4-6-12/h7-10,12H,2-6,11,18H2,1H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 361.47 g/mol, XLogP of 2.78, 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-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3788452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).