4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile

C12H6ClN5 — CID 43144435

IUPAC4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc3cc(Cl)ncn23)cc1
InChIInChI=1S/C12H6ClN5/c13-10-5-11-16-17-12(18(11)7-15-10)9-3-1-8(6-14)2-4-9/h1-5,7H
InChIKeyIWVOEPHBOXPDFS-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.32
Rot. Bonds1

About 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile

4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile (PubChem CID 43144435) has the molecular formula C12H6ClN5 and a molecular weight of 255.67 g/mol. Its IUPAC name is 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
PubChem CID43144435
Molecular FormulaC12H6ClN5
Molecular Weight255.67 g/mol
Exact Mass255.03
IUPAC Name4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2nnc3cc(Cl)ncn23)cc1
InChIInChI=1S/C12H6ClN5/c13-10-5-11-16-17-12(18(11)7-15-10)9-3-1-8(6-14)2-4-9/h1-5,7H
InChIKeyIWVOEPHBOXPDFS-UHFFFAOYSA-N
XLogP2.32
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile?
The IUPAC name of 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile (CID 43144435) is 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile.
What is the SMILES notation for 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile?
The canonical SMILES for 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile is N#Cc1ccc(-c2nnc3cc(Cl)ncn23)cc1.
What is the InChIKey of 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile?
The InChIKey is IWVOEPHBOXPDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5/c13-10-5-11-16-17-12(18(11)7-15-10)9-3-1-8(6-14)2-4-9/h1-5,7H.
What are the key properties of 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile?
4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile has a molecular weight of 255.67 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile is sourced from PubChem (CID 43144435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).