2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C16H22N4S — CID 2421311

IUPAC2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESNCCSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C16H22N4S/c17-11-12-21-16-18-15(13-7-3-1-4-8-13)20(19-16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12,17H2
InChIKeyURWAMRSFMYPXOS-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.37
Rot. Bonds5

About 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 2421311) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID2421311
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESNCCSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C16H22N4S/c17-11-12-21-16-18-15(13-7-3-1-4-8-13)20(19-16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12,17H2
InChIKeyURWAMRSFMYPXOS-UHFFFAOYSA-N
XLogP3.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 2421311) is 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is NCCSc1nc(C2CCCCC2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is URWAMRSFMYPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c17-11-12-21-16-18-15(13-7-3-1-4-8-13)20(19-16)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12,17H2.
What are the key properties of 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 302.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 2421311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).