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

C6H2Cl2FN5 — CID 80550229

IUPAC4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C6H2Cl2FN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyBPWBCZUFKURAQB-UHFFFAOYSA-N
MW234.02 g/mol
LogP1.71
Rot. Bonds1

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

4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 80550229) has the molecular formula C6H2Cl2FN5 and a molecular weight of 234.02 g/mol. Its IUPAC name is 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID80550229
Molecular FormulaC6H2Cl2FN5
Molecular Weight234.02 g/mol
Exact Mass232.97
IUPAC Name4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C6H2Cl2FN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyBPWBCZUFKURAQB-UHFFFAOYSA-N
XLogP1.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.02
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 80550229) is 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Fc1c(Cl)nc(-c2ncn[nH]2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is BPWBCZUFKURAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2FN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14).
What are the key properties of 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 234.02 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 80550229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).