2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

C10H11ClN4 — CID 62562957

IUPAC2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESClc1ccccc1NCCn1cncn1
InChIInChI=1S/C10H11ClN4/c11-9-3-1-2-4-10(9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2
InChIKeyCNVYSIXFBAJYOS-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.04
Rot. Bonds4

About 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline

2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (PubChem CID 62562957) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
PubChem CID62562957
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
SMILESClc1ccccc1NCCn1cncn1
InChIInChI=1S/C10H11ClN4/c11-9-3-1-2-4-10(9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2
InChIKeyCNVYSIXFBAJYOS-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The IUPAC name of 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline (CID 62562957) is 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is Clc1ccccc1NCCn1cncn1.
What is the InChIKey of 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
The InChIKey is CNVYSIXFBAJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c11-9-3-1-2-4-10(9)13-5-6-15-8-12-7-14-15/h1-4,7-8,13H,5-6H2.
What are the key properties of 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline?
2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline has a molecular weight of 222.68 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 62562957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).