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

C17H23N5OS — CID 644824

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C17H23N5OS/c1-12-7-5-6-10-14(12)19-15(23)11-24-17-21-20-16(22(17)18)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11,18H2,1H3,(H,19,23)
InChIKeyYZEVGLYKDZQBJA-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.45
Rot. Bonds5

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

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 644824) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID644824
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C17H23N5OS/c1-12-7-5-6-10-14(12)19-15(23)11-24-17-21-20-16(22(17)18)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11,18H2,1H3,(H,19,23)
InChIKeyYZEVGLYKDZQBJA-UHFFFAOYSA-N
XLogP2.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 644824) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is YZEVGLYKDZQBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-7-5-6-10-14(12)19-15(23)11-24-17-21-20-16(22(17)18)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11,18H2,1H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 644824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).