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

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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).