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

C16H22N4 — CID 115944033

IUPAC[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)c1ccc(-c2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h4-7,13H,8-10,17H2,1-3H3
InChIKeyJFZMXOZWHOWJGU-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.04
Rot. Bonds3

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

[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944033) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115944033
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)c1ccc(-c2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h4-7,13H,8-10,17H2,1-3H3
InChIKeyJFZMXOZWHOWJGU-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399233
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593120
3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole
CID 113302396
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4241114
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
4-cyclopropyl-3-[2-(4-methylphenyl)butan-2-yl]-5-phenyl-1,2,4-triazole;ethane
CID 142840591
[4-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]methanamine
CID 61362180
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
[4-cyclopropyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 112593149

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 115944033) is [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is CC(C)(C)c1ccc(-c2nnc(CN)n2C2CC2)cc1.
What is the InChIKey of [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JFZMXOZWHOWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h4-7,13H,8-10,17H2,1-3H3.
What are the key properties of [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 270.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).