1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole

C14H19N3 — CID 59380837

IUPAC1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
SMILESCC(c1ccc(-n2cncn2)cc1)C(C)(C)C
InChIInChI=1S/C14H19N3/c1-11(14(2,3)4)12-5-7-13(8-6-12)17-10-15-9-16-17/h5-11H,1-4H3
InChIKeyOIWUDLJHGANDLV-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.42
Rot. Bonds2

About 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole

1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole (PubChem CID 59380837) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
PubChem CID59380837
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
SMILESCC(c1ccc(-n2cncn2)cc1)C(C)(C)C
InChIInChI=1S/C14H19N3/c1-11(14(2,3)4)12-5-7-13(8-6-12)17-10-15-9-16-17/h5-11H,1-4H3
InChIKeyOIWUDLJHGANDLV-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94193136
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole (CID 59380837) is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole is CC(c1ccc(-n2cncn2)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole?
The InChIKey is OIWUDLJHGANDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(14(2,3)4)12-5-7-13(8-6-12)17-10-15-9-16-17/h5-11H,1-4H3.
What are the key properties of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole?
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole has a molecular weight of 229.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 59380837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).