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

C15H22N4 — CID 112594135

IUPAC[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(C)cc(-c2nnc(CN)n2CC(C)C)c1
InChIInChI=1S/C15H22N4/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9,16H2,1-4H3
InChIKeyXRPIODMELPGKSG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.68
Rot. Bonds4

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

[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112594135) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112594135
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(C)cc(-c2nnc(CN)n2CC(C)C)c1
InChIInChI=1S/C15H22N4/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9,16H2,1-4H3
InChIKeyXRPIODMELPGKSG-UHFFFAOYSA-N
XLogP2.68
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[5-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594127
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944256
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
[5-methoxy-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 83876417
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 112594135) is [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is Cc1cc(C)cc(-c2nnc(CN)n2CC(C)C)c1.
What is the InChIKey of [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XRPIODMELPGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9,16H2,1-4H3.
What are the key properties of [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 258.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112594135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).