4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline

C15H13ClN4 — CID 647369

IUPAC4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESClc1ccc(NCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H13ClN4/c16-12-6-8-13(9-7-12)17-10-15-19-18-11-20(15)14-4-2-1-3-5-14/h1-9,11,17H,10H2
InChIKeyMFZILVXLOJZFDQ-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.53
Rot. Bonds4

About 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline

4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 647369) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID647369
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESClc1ccc(NCc2nncn2-c2ccccc2)cc1
InChIInChI=1S/C15H13ClN4/c16-12-6-8-13(9-7-12)17-10-15-19-18-11-20(15)14-4-2-1-3-5-14/h1-9,11,17H,10H2
InChIKeyMFZILVXLOJZFDQ-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline (CID 647369) is 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline is Clc1ccc(NCc2nncn2-c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is MFZILVXLOJZFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c16-12-6-8-13(9-7-12)17-10-15-19-18-11-20(15)14-4-2-1-3-5-14/h1-9,11,17H,10H2.
What are the key properties of 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline?
4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]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 4-chloro-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).