5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine

C12H7BrClN5 — CID 66312088

IUPAC5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine
SMILESClc1nc(-c2cnn(-c3ccccc3)n2)ncc1Br
InChIInChI=1S/C12H7BrClN5/c13-9-6-15-12(17-11(9)14)10-7-16-19(18-10)8-4-2-1-3-5-8/h1-7H
InChIKeyKGHUXCXUUGRVAA-UHFFFAOYSA-N
MW336.58 g/mol
LogP3.14
Rot. Bonds2

About 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine

5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine (PubChem CID 66312088) has the molecular formula C12H7BrClN5 and a molecular weight of 336.58 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine
PubChem CID66312088
Molecular FormulaC12H7BrClN5
Molecular Weight336.58 g/mol
Exact Mass334.96
IUPAC Name5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine
SMILESClc1nc(-c2cnn(-c3ccccc3)n2)ncc1Br
InChIInChI=1S/C12H7BrClN5/c13-9-6-15-12(17-11(9)14)10-7-16-19(18-10)8-4-2-1-3-5-8/h1-7H
InChIKeyKGHUXCXUUGRVAA-UHFFFAOYSA-N
XLogP3.14
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine (CID 66312088) is 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine is Clc1nc(-c2cnn(-c3ccccc3)n2)ncc1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine?
The InChIKey is KGHUXCXUUGRVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN5/c13-9-6-15-12(17-11(9)14)10-7-16-19(18-10)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine?
5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine has a molecular weight of 336.58 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(2-phenyltriazol-4-yl)pyrimidine is sourced from PubChem (CID 66312088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).