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

C12H16N4S — CID 63819294

IUPAC1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C12H16N4S/c1-9(13)7-10-3-5-11(6-4-10)17-12-15-14-8-16(12)2/h3-6,8-9H,7,13H2,1-2H3
InChIKeyJVHSMVMYUHWKRP-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.86
Rot. Bonds4

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

1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (PubChem CID 63819294) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
PubChem CID63819294
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C12H16N4S/c1-9(13)7-10-3-5-11(6-4-10)17-12-15-14-8-16(12)2/h3-6,8-9H,7,13H2,1-2H3
InChIKeyJVHSMVMYUHWKRP-UHFFFAOYSA-N
XLogP1.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine (CID 63819294) is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is CC(N)Cc1ccc(Sc2nncn2C)cc1.
What is the InChIKey of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
The InChIKey is JVHSMVMYUHWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9(13)7-10-3-5-11(6-4-10)17-12-15-14-8-16(12)2/h3-6,8-9H,7,13H2,1-2H3.
What are the key properties of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine?
1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine has a molecular weight of 248.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 63819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).