3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C11H20N4S — CID 28915758

IUPAC3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESNCCCSc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C11H20N4S/c12-7-4-8-16-11-13-10(14-15-11)9-5-2-1-3-6-9/h9H,1-8,12H2,(H,13,14,15)
InChIKeyJBCFMEDNJGIZMM-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.29
Rot. Bonds5

About 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 28915758) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID28915758
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESNCCCSc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C11H20N4S/c12-7-4-8-16-11-13-10(14-15-11)9-5-2-1-3-6-9/h9H,1-8,12H2,(H,13,14,15)
InChIKeyJBCFMEDNJGIZMM-UHFFFAOYSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 28915758) is 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is NCCCSc1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is JBCFMEDNJGIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c12-7-4-8-16-11-13-10(14-15-11)9-5-2-1-3-6-9/h9H,1-8,12H2,(H,13,14,15).
What are the key properties of 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 240.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 28915758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).