3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole

C14H19N3 — CID 115393901

IUPAC3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccccc1CCc1nncn1C(C)C
InChIInChI=1S/C14H19N3/c1-11(2)17-10-15-16-14(17)9-8-13-7-5-4-6-12(13)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBNEQSYAAIIUIRO-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.95
Rot. Bonds4

About 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole

3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 115393901) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID115393901
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccccc1CCc1nncn1C(C)C
InChIInChI=1S/C14H19N3/c1-11(2)17-10-15-16-14(17)9-8-13-7-5-4-6-12(13)3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBNEQSYAAIIUIRO-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 75441441
4-ethyl-3-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 115394754
2-[4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]ethanamine
CID 95223429
2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115876465
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
N,4-diethyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-amine
CID 112596739
[4-cyclopropyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 112593149
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 119878813
N-methyl-1-[4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82471565
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82469730
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole (CID 115393901) is 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole is Cc1ccccc1CCc1nncn1C(C)C.
What is the InChIKey of 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is BNEQSYAAIIUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(2)17-10-15-16-14(17)9-8-13-7-5-4-6-12(13)3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole?
3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 229.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115393901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).