N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

C15H14N4 — CID 61354389

IUPACN-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESCNc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H14N4/c1-16-13-10-6-5-9-12(13)15-17-14(18-19-15)11-7-3-2-4-8-11/h2-10,16H,1H3,(H,17,18,19)
InChIKeyJVQZAGSCGBVYQW-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.18
Rot. Bonds3

About N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (PubChem CID 61354389) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
PubChem CID61354389
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC NameN-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESCNc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H14N4/c1-16-13-10-6-5-9-12(13)15-17-14(18-19-15)11-7-3-2-4-8-11/h2-10,16H,1H3,(H,17,18,19)
InChIKeyJVQZAGSCGBVYQW-UHFFFAOYSA-N
XLogP3.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (CID 61354389) is N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is CNc1ccccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is JVQZAGSCGBVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c1-16-13-10-6-5-9-12(13)15-17-14(18-19-15)11-7-3-2-4-8-11/h2-10,16H,1H3,(H,17,18,19).
What are the key properties of N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 250.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 61354389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).