1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine

C12H16N4 — CID 16791867

IUPAC1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCc1ccc(C(N)C(C)n2cncn2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)12(13)10(2)16-8-14-7-15-16/h3-8,10,12H,13H2,1-2H3
InChIKeyHBEWUYTXZWQSFB-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.85
Rot. Bonds3

About 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine

1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 16791867) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID16791867
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCc1ccc(C(N)C(C)n2cncn2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)12(13)10(2)16-8-14-7-15-16/h3-8,10,12H,13H2,1-2H3
InChIKeyHBEWUYTXZWQSFB-UHFFFAOYSA-N
XLogP1.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine (CID 16791867) is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine is Cc1ccc(C(N)C(C)n2cncn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is HBEWUYTXZWQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)12(13)10(2)16-8-14-7-15-16/h3-8,10,12H,13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine?
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 16791867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).