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

C16H20N4OS — CID 2407114

IUPACN-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H20N4OS/c21-15(18-13-7-3-1-4-8-13)11-22-16-19-17-12-20(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,18,21)
InChIKeyDTEKDBGQVPJBHH-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.81
Rot. Bonds5

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

N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2407114) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2407114
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H20N4OS/c21-15(18-13-7-3-1-4-8-13)11-22-16-19-17-12-20(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,18,21)
InChIKeyDTEKDBGQVPJBHH-UHFFFAOYSA-N
XLogP2.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2407114) is N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DTEKDBGQVPJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-15(18-13-7-3-1-4-8-13)11-22-16-19-17-12-20(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,18,21).
What are the key properties of N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 316.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2407114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).