1-(3-methylphenyl)-1,2,4-triazole

C9H9N3 — CID 19744500

IUPAC1-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2cncn2)c1
InChIInChI=1S/C9H9N3/c1-8-3-2-4-9(5-8)12-7-10-6-11-12/h2-7H,1H3
InChIKeyREAKRNKYZZFEPU-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.58
Rot. Bonds1

About 1-(3-methylphenyl)-1,2,4-triazole

1-(3-methylphenyl)-1,2,4-triazole (PubChem CID 19744500) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-1,2,4-triazole
PubChem CID19744500
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2cncn2)c1
InChIInChI=1S/C9H9N3/c1-8-3-2-4-9(5-8)12-7-10-6-11-12/h2-7H,1H3
InChIKeyREAKRNKYZZFEPU-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
3-[(4-Methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 1778842
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
4-Phenyl-4H-1,2,4-triazole
CID 85340
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
3-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 16776027
5-N-benzyl-1-phenyl-1,2,4-triazole-3,5-diamine
CID 8073490
1-(3-Trifluoromethyl-phenyl)-1H-tetrazole
CID 825506
2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 2114008
2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
CID 2330455

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-methylphenyl)-1,2,4-triazole (CID 19744500) is 1-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2cncn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is REAKRNKYZZFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-8-3-2-4-9(5-8)12-7-10-6-11-12/h2-7H,1H3.
What are the key properties of 1-(3-methylphenyl)-1,2,4-triazole?
1-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 19744500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).