N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline

C16H15ClN4 — CID 106816511

IUPACN-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3nccn3)cc2)cc1Cl
InChIInChI=1S/C16H15ClN4/c1-12-2-3-13(10-16(12)17)11-18-14-4-6-15(7-5-14)21-19-8-9-20-21/h2-10,18H,11H2,1H3
InChIKeyBRLPJNSECWSUEN-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.84
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline

N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 106816511) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline
PubChem CID106816511
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3nccn3)cc2)cc1Cl
InChIInChI=1S/C16H15ClN4/c1-12-2-3-13(10-16(12)17)11-18-14-4-6-15(7-5-14)21-19-8-9-20-21/h2-10,18H,11H2,1H3
InChIKeyBRLPJNSECWSUEN-UHFFFAOYSA-N
XLogP3.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline
CID 61062837
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009
[4-[[4-(triazol-2-yl)anilino]methyl]phenyl]methanol
CID 110006513
4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
CID 158255701
3-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-4-methylaniline
CID 43229429
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
1-(3-chloro-4-methylphenyl)-N-iodomethanamine
CID 143112650
N-[(3-chloro-4-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 106816044
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline (CID 106816511) is N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline is Cc1ccc(CNc2ccc(-n3nccn3)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is BRLPJNSECWSUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-12-2-3-13(10-16(12)17)11-18-14-4-6-15(7-5-14)21-19-8-9-20-21/h2-10,18H,11H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline?
N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline has a molecular weight of 298.78 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 106816511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).