3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline

C14H17ClN4O — CID 62386323

IUPAC3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1cccc(NCC2CCOCC2)c1-n1cncn1
InChIInChI=1S/C14H17ClN4O/c15-12-2-1-3-13(14(12)19-10-16-9-18-19)17-8-11-4-6-20-7-5-11/h1-3,9-11,17H,4-8H2
InChIKeyGAFYDFBTWSFDDA-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 62386323) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID62386323
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1cccc(NCC2CCOCC2)c1-n1cncn1
InChIInChI=1S/C14H17ClN4O/c15-12-2-1-3-13(14(12)19-10-16-9-18-19)17-8-11-4-6-20-7-5-11/h1-3,9-11,17H,4-8H2
InChIKeyGAFYDFBTWSFDDA-UHFFFAOYSA-N
XLogP2.76
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
CID 65081489
N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 102975692
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 79419981
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658429
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 81308152
3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 64761847
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66413773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline (CID 62386323) is 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline is Clc1cccc(NCC2CCOCC2)c1-n1cncn1.
What is the InChIKey of 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is GAFYDFBTWSFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-12-2-1-3-13(14(12)19-10-16-9-18-19)17-8-11-4-6-20-7-5-11/h1-3,9-11,17H,4-8H2.
What are the key properties of 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 292.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62386323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).