4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole

C14H19N3 — CID 113301354

IUPAC4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nncn1C
InChIInChI=1S/C14H19N3/c1-4-11(2)13(12-8-6-5-7-9-12)14-16-15-10-17(14)3/h5-11,13H,4H2,1-3H3
InChIKeySTPOARJXYUCQTI-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.99
Rot. Bonds4

About 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole

4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole (PubChem CID 113301354) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
PubChem CID113301354
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nncn1C
InChIInChI=1S/C14H19N3/c1-4-11(2)13(12-8-6-5-7-9-12)14-16-15-10-17(14)3/h5-11,13H,4H2,1-3H3
InChIKeySTPOARJXYUCQTI-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 43702946
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 115398083
methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
CID 64560187
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 131162810
3-(2-methyl-1-phenylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532770
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602553
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214
3-methyl-1-(1-methylimidazol-2-yl)-2-phenylpentan-1-amine
CID 115580068
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97089877
aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
CID 178119125

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole (CID 113301354) is 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole is CCC(C)C(c1ccccc1)c1nncn1C.
What is the InChIKey of 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The InChIKey is STPOARJXYUCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-4-11(2)13(12-8-6-5-7-9-12)14-16-15-10-17(14)3/h5-11,13H,4H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole has a molecular weight of 229.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole is sourced from PubChem (CID 113301354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).