[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine

C9H10N4 — CID 54593596

IUPAC[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine
SMILESNCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H10N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,5,10H2,(H,11,12,13)
InChIKeyAUKXMWCZHJEYEQ-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.93
Rot. Bonds2

About [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine

[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine (PubChem CID 54593596) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine
PubChem CID54593596
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine
SMILESNCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H10N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,5,10H2,(H,11,12,13)
InChIKeyAUKXMWCZHJEYEQ-UHFFFAOYSA-N
XLogP0.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
3-Phenyl-4H-1,2,4-triazol-4-ol
CID 589306
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
CID 2282389
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645

Frequently Asked Questions

What is the IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine (CID 54593596) is [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine.
What is the SMILES notation for [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The canonical SMILES for [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine is NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The InChIKey is AUKXMWCZHJEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,5,10H2,(H,11,12,13).
What are the key properties of [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine?
[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine has a molecular weight of 174.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 54593596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).