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

C11H14N4S — CID 43189336

IUPAC1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccccc1Sc1nncn1C
InChIInChI=1S/C11H14N4S/c1-8(12)9-5-3-4-6-10(9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3
InChIKeyKKPXPZGQIAOLCG-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.99
Rot. Bonds3

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

1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 43189336) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID43189336
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccccc1Sc1nncn1C
InChIInChI=1S/C11H14N4S/c1-8(12)9-5-3-4-6-10(9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3
InChIKeyKKPXPZGQIAOLCG-UHFFFAOYSA-N
XLogP1.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 43189336) is 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is CC(N)c1ccccc1Sc1nncn1C.
What is the InChIKey of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is KKPXPZGQIAOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8(12)9-5-3-4-6-10(9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3.
What are the key properties of 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 234.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 43189336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).