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

C11H14N4S — CID 61347262

IUPAC1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(C(C)N)cc2)n[nH]1
InChIInChI=1S/C11H14N4S/c1-7(12)9-3-5-10(6-4-9)16-11-13-8(2)14-15-11/h3-7H,12H2,1-2H3,(H,13,14,15)
InChIKeyJWXYXIXOCQSCJW-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.28
Rot. Bonds3

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

1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 61347262) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID61347262
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(C(C)N)cc2)n[nH]1
InChIInChI=1S/C11H14N4S/c1-7(12)9-3-5-10(6-4-9)16-11-13-8(2)14-15-11/h3-7H,12H2,1-2H3,(H,13,14,15)
InChIKeyJWXYXIXOCQSCJW-UHFFFAOYSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 61347262) is 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2ccc(C(C)N)cc2)n[nH]1.
What is the InChIKey of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is JWXYXIXOCQSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7(12)9-3-5-10(6-4-9)16-11-13-8(2)14-15-11/h3-7H,12H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 234.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 61347262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).