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

C13H11ClN6 — CID 43840023

IUPAC4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(-c3cnccn3)n[nH]2)cc1
InChIInChI=1S/C13H11ClN6/c14-9-1-3-10(4-2-9)17-8-12-18-13(20-19-12)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,18,19,20)
InChIKeySPHZTTOGGUELMS-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.53
Rot. Bonds4

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

4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 43840023) has the molecular formula C13H11ClN6 and a molecular weight of 286.73 g/mol. Its IUPAC name is 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID43840023
Molecular FormulaC13H11ClN6
Molecular Weight286.73 g/mol
Exact Mass286.07
IUPAC Name4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(-c3cnccn3)n[nH]2)cc1
InChIInChI=1S/C13H11ClN6/c14-9-1-3-10(4-2-9)17-8-12-18-13(20-19-12)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,18,19,20)
InChIKeySPHZTTOGGUELMS-UHFFFAOYSA-N
XLogP2.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 43840023) is 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is Clc1ccc(NCc2nc(-c3cnccn3)n[nH]2)cc1.
What is the InChIKey of 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is SPHZTTOGGUELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6/c14-9-1-3-10(4-2-9)17-8-12-18-13(20-19-12)11-7-15-5-6-16-11/h1-7,17H,8H2,(H,18,19,20).
What are the key properties of 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 286.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 43840023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).