1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole

C13H17N3 — CID 146588062

IUPAC1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
SMILESCCC(C)Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H17N3/c1-3-11(2)8-12-4-6-13(7-5-12)16-10-14-9-15-16/h4-7,9-11H,3,8H2,1-2H3
InChIKeyFCAJKODDKIVNIX-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole

1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole (PubChem CID 146588062) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
PubChem CID146588062
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
SMILESCCC(C)Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H17N3/c1-3-11(2)8-12-4-6-13(7-5-12)16-10-14-9-15-16/h4-7,9-11H,3,8H2,1-2H3
InChIKeyFCAJKODDKIVNIX-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
CID 75438284
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
(2S)-1-pyrazol-1-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 95273102
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole (CID 146588062) is 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole is CCC(C)Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole?
The InChIKey is FCAJKODDKIVNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-11(2)8-12-4-6-13(7-5-12)16-10-14-9-15-16/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole?
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 146588062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).