4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C6H2F2IN5 — CID 164652083

IUPAC4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1nc(-c2ncn[nH]2)nc(F)c1I
InChIInChI=1S/C6H2F2IN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyMWIQKNJMPBROKA-UHFFFAOYSA-N
MW309.02 g/mol
LogP1.14
Rot. Bonds1

About 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine

4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 164652083) has the molecular formula C6H2F2IN5 and a molecular weight of 309.02 g/mol. Its IUPAC name is 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID164652083
Molecular FormulaC6H2F2IN5
Molecular Weight309.02 g/mol
Exact Mass308.93
IUPAC Name4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1nc(-c2ncn[nH]2)nc(F)c1I
InChIInChI=1S/C6H2F2IN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyMWIQKNJMPBROKA-UHFFFAOYSA-N
XLogP1.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.02
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 164652083) is 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Fc1nc(-c2ncn[nH]2)nc(F)c1I.
What is the InChIKey of 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is MWIQKNJMPBROKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F2IN5/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-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 309.02 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 164652083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).