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

C12H15ClN4S — CID 66143039

IUPAC3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4S/c13-9-3-5-10(6-4-9)18-8-12-15-11(16-17-12)2-1-7-14/h3-6H,1-2,7-8,14H2,(H,15,16,17)
InChIKeyIJYJQTBTLGMDJB-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.64
Rot. Bonds6

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

3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 66143039) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID66143039
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4S/c13-9-3-5-10(6-4-9)18-8-12-15-11(16-17-12)2-1-7-14/h3-6H,1-2,7-8,14H2,(H,15,16,17)
InChIKeyIJYJQTBTLGMDJB-UHFFFAOYSA-N
XLogP2.64
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine (CID 66143039) is 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine is NCCCc1n[nH]c(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is IJYJQTBTLGMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c13-9-3-5-10(6-4-9)18-8-12-15-11(16-17-12)2-1-7-14/h3-6H,1-2,7-8,14H2,(H,15,16,17).
What are the key properties of 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 282.80 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 66143039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).