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

C15H13ClN4 — CID 61353986

IUPAC3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H13ClN4/c16-12-7-4-8-13(9-12)17-10-14-18-15(20-19-14)11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19,20)
InChIKeyHLYFMZRNCPXMKN-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.74
Rot. Bonds4

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

3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 61353986) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID61353986
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H13ClN4/c16-12-7-4-8-13(9-12)17-10-14-18-15(20-19-14)11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19,20)
InChIKeyHLYFMZRNCPXMKN-UHFFFAOYSA-N
XLogP3.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43839988
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600353
4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840038
(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 1115029
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 61353986) is 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline is Clc1cccc(NCc2nc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is HLYFMZRNCPXMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c16-12-7-4-8-13(9-12)17-10-14-18-15(20-19-14)11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19,20).
What are the key properties of 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 284.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 61353986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).