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

C12H16N4S — CID 113358898

IUPAC(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8(2)15-16-12/h4-7,10H,3,13H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyAYWQGRBSBDXNIR-JTQLQIEISA-N
MW248.35 g/mol
LogP2.67
Rot. Bonds4

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

(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (PubChem CID 113358898) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
PubChem CID113358898
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8(2)15-16-12/h4-7,10H,3,13H2,1-2H3,(H,14,15,16)/t10-/m0/s1
InChIKeyAYWQGRBSBDXNIR-JTQLQIEISA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (CID 113358898) is (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is CC[C@H](N)c1ccccc1Sc1n[nH]c(C)n1.
What is the InChIKey of (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The InChIKey is AYWQGRBSBDXNIR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-10(13)9-6-4-5-7-11(9)17-12-14-8(2)15-16-12/h4-7,10H,3,13H2,1-2H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine has a molecular weight of 248.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 113358898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).