N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C17H18N4 — CID 60935634

IUPACN-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1
InChIInChI=1S/C17H18N4/c1-12-6-3-4-7-15(12)11-18-16-9-5-8-14(10-16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3,(H,19,20,21)
InChIKeyCJJKPCUKDSQMSK-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.70
Rot. Bonds4

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

N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 60935634) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID60935634
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1
InChIInChI=1S/C17H18N4/c1-12-6-3-4-7-15(12)11-18-16-9-5-8-14(10-16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3,(H,19,20,21)
InChIKeyCJJKPCUKDSQMSK-UHFFFAOYSA-N
XLogP3.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893982
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60936009
N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 62741560
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 78893950
N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 66412154
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
N-(2-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865337
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 60935634) is N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is CJJKPCUKDSQMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-12-6-3-4-7-15(12)11-18-16-9-5-8-14(10-16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 60935634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).