4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C12H6Cl2FN5 — CID 79440042

IUPAC4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1ccccc1-c1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C12H6Cl2FN5/c13-9-8(6-3-1-2-4-7(6)15)10(14)19-12(18-9)11-16-5-17-20-11/h1-5H,(H,16,17,20)
InChIKeyMBPVTFFCDLMWRT-UHFFFAOYSA-N
MW310.12 g/mol
LogP3.37
Rot. Bonds2

About 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine

4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 79440042) has the molecular formula C12H6Cl2FN5 and a molecular weight of 310.12 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID79440042
Molecular FormulaC12H6Cl2FN5
Molecular Weight310.12 g/mol
Exact Mass309.00
IUPAC Name4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1ccccc1-c1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C12H6Cl2FN5/c13-9-8(6-3-1-2-4-7(6)15)10(14)19-12(18-9)11-16-5-17-20-11/h1-5H,(H,16,17,20)
InChIKeyMBPVTFFCDLMWRT-UHFFFAOYSA-N
XLogP3.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 79440042) is 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Fc1ccccc1-c1c(Cl)nc(-c2ncn[nH]2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is MBPVTFFCDLMWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FN5/c13-9-8(6-3-1-2-4-7(6)15)10(14)19-12(18-9)11-16-5-17-20-11/h1-5H,(H,16,17,20).
What are the key properties of 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 310.12 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 79440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).