2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine

C12H7Cl2N5 — CID 22675240

IUPAC2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]nc2-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C12H7Cl2N5/c13-8-3-1-7(2-4-8)10-11(18-19-17-10)9-5-6-15-12(14)16-9/h1-6H,(H,17,18,19)
InChIKeyWPIBRHNVHVQWCL-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine

2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine (PubChem CID 22675240) has the molecular formula C12H7Cl2N5 and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine
PubChem CID22675240
Molecular FormulaC12H7Cl2N5
Molecular Weight292.13 g/mol
Exact Mass291.01
IUPAC Name2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]nc2-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C12H7Cl2N5/c13-8-3-1-7(2-4-8)10-11(18-19-17-10)9-5-6-15-12(14)16-9/h1-6H,(H,17,18,19)
InChIKeyWPIBRHNVHVQWCL-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine?
The IUPAC name of 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine (CID 22675240) is 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine?
The canonical SMILES for 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine is Clc1ccc(-c2n[nH]nc2-c2ccnc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine?
The InChIKey is WPIBRHNVHVQWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5/c13-8-3-1-7(2-4-8)10-11(18-19-17-10)9-5-6-15-12(14)16-9/h1-6H,(H,17,18,19).
What are the key properties of 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine?
2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine has a molecular weight of 292.13 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(4-chlorophenyl)-2H-triazol-4-yl]pyrimidine is sourced from PubChem (CID 22675240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).