N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline

C15H13ClN4 — CID 43231355

IUPACN-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2ccccc2)c1
InChIInChI=1S/C15H13ClN4/c16-13-6-7-15(20-11-17-10-19-20)14(8-13)18-9-12-4-2-1-3-5-12/h1-8,10-11,18H,9H2
InChIKeyJNOBWOKUYBJCRJ-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.53
Rot. Bonds4

About N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline

N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43231355) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43231355
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC NameN-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2ccccc2)c1
InChIInChI=1S/C15H13ClN4/c16-13-6-7-15(20-11-17-10-19-20)14(8-13)18-9-12-4-2-1-3-5-12/h1-8,10-11,18H,9H2
InChIKeyJNOBWOKUYBJCRJ-UHFFFAOYSA-N
XLogP3.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 66410465
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
5-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43226937
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 60941998
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-phenylbenzamide
CID 16549214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline (CID 43231355) is N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline is Clc1ccc(-n2cncn2)c(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is JNOBWOKUYBJCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c16-13-6-7-15(20-11-17-10-19-20)14(8-13)18-9-12-4-2-1-3-5-12/h1-8,10-11,18H,9H2.
What are the key properties of N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline?
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 284.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43231355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).