[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

C16H24N4 — CID 115944256

IUPAC[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(Cc2nnc(CN)n2CC(C)C)cc1C
InChIInChI=1S/C16H24N4/c1-11(2)10-20-15(18-19-16(20)9-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10,17H2,1-4H3
InChIKeyXUZRWMCTSWBRLH-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.60
Rot. Bonds5

About [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944256) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944256
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(Cc2nnc(CN)n2CC(C)C)cc1C
InChIInChI=1S/C16H24N4/c1-11(2)10-20-15(18-19-16(20)9-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10,17H2,1-4H3
InChIKeyXUZRWMCTSWBRLH-UHFFFAOYSA-N
XLogP2.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 115944256) is [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is Cc1ccc(Cc2nnc(CN)n2CC(C)C)cc1C.
What is the InChIKey of [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XUZRWMCTSWBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-11(2)10-20-15(18-19-16(20)9-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10,17H2,1-4H3.
What are the key properties of [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 272.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).