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

C14H18N4 — CID 112593096

IUPAC[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C2CC2)cc1C
InChIInChI=1S/C14H18N4/c1-9-3-4-11(7-10(9)2)14-17-16-13(8-15)18(14)12-5-6-12/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyVYEJCOPVPCKYOI-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.36
Rot. Bonds3

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

[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593096) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593096
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C2CC2)cc1C
InChIInChI=1S/C14H18N4/c1-9-3-4-11(7-10(9)2)14-17-16-13(8-15)18(14)12-5-6-12/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyVYEJCOPVPCKYOI-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine (CID 112593096) is [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine is Cc1ccc(-c2nnc(CN)n2C2CC2)cc1C.
What is the InChIKey of [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VYEJCOPVPCKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-9-3-4-11(7-10(9)2)14-17-16-13(8-15)18(14)12-5-6-12/h3-4,7,12H,5-6,8,15H2,1-2H3.
What are the key properties of [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 242.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).