N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine

C12H16N4 — CID 964964

IUPACN-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(CNn2cnnc2)cc1
InChIInChI=1S/C12H16N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-6,8-10,15H,7H2,1-2H3
InChIKeyLPLBNQWPHSMLQO-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.15
Rot. Bonds4

About N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine

N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 964964) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID964964
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(CNn2cnnc2)cc1
InChIInChI=1S/C12H16N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-6,8-10,15H,7H2,1-2H3
InChIKeyLPLBNQWPHSMLQO-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine (CID 964964) is N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine is CC(C)c1ccc(CNn2cnnc2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is LPLBNQWPHSMLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-6,8-10,15H,7H2,1-2H3.
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine?
N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 216.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 964964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).