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

C12H22N4S — CID 39357147

IUPAC3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1c(SCCCN)nnc1C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13/h10H,2-9,13H2,1H3
InChIKeyUDFCMWHSBLVDEY-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.30
Rot. Bonds5

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

3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 39357147) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID39357147
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1c(SCCCN)nnc1C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13/h10H,2-9,13H2,1H3
InChIKeyUDFCMWHSBLVDEY-UHFFFAOYSA-N
XLogP2.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 39357147) is 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is Cn1c(SCCCN)nnc1C1CCCCC1.
What is the InChIKey of 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is UDFCMWHSBLVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-16-11(10-6-3-2-4-7-10)14-15-12(16)17-9-5-8-13/h10H,2-9,13H2,1H3.
What are the key properties of 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 39357147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).