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

C16H15ClN4 — CID 60935874

IUPACN-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccccc3Cl)c2)n[nH]1
InChIInChI=1S/C16H15ClN4/c1-11-19-16(21-20-11)12-6-4-7-14(9-12)18-10-13-5-2-3-8-15(13)17/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyBNIQNBVKGOYHPC-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.05
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 60935874) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID60935874
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccccc3Cl)c2)n[nH]1
InChIInChI=1S/C16H15ClN4/c1-11-19-16(21-20-11)12-6-4-7-14(9-12)18-10-13-5-2-3-8-15(13)17/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyBNIQNBVKGOYHPC-UHFFFAOYSA-N
XLogP4.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
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-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60936009
N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
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
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 119043099
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-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 60935874) is N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NCc3ccccc3Cl)c2)n[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is BNIQNBVKGOYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-11-19-16(21-20-11)12-6-4-7-14(9-12)18-10-13-5-2-3-8-15(13)17/h2-9,18H,10H2,1H3,(H,19,20,21).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 298.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 60935874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).