N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C17H22N4OS — CID 95310118

IUPACN-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@H]1CCCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H22N4OS/c22-16(11-23-17-18-12-19-21-17)20-15-9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,20,22)(H,18,19,21)/t14-,15+/m1/s1
InChIKeyNBXGTOLIGFCAPV-CABCVRRESA-N
MW330.46 g/mol
LogP2.81
Rot. Bonds6

About N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 95310118) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID95310118
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@H]1CCCC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H22N4OS/c22-16(11-23-17-18-12-19-21-17)20-15-9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,20,22)(H,18,19,21)/t14-,15+/m1/s1
InChIKeyNBXGTOLIGFCAPV-CABCVRRESA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 95310118) is N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N[C@H]1CCCC[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is NBXGTOLIGFCAPV-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4OS/c22-16(11-23-17-18-12-19-21-17)20-15-9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H,20,22)(H,18,19,21)/t14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 95310118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).