2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine

C6H3ClFN5S — CID 79075705

IUPAC2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
SMILESFc1cnc(Cl)nc1Sc1ncn[nH]1
InChIInChI=1S/C6H3ClFN5S/c7-5-9-1-3(8)4(12-5)14-6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeyNRCRFHDXFUMVJE-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.54
Rot. Bonds2

About 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine

2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine (PubChem CID 79075705) has the molecular formula C6H3ClFN5S and a molecular weight of 231.64 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
PubChem CID79075705
Molecular FormulaC6H3ClFN5S
Molecular Weight231.64 g/mol
Exact Mass230.98
IUPAC Name2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
SMILESFc1cnc(Cl)nc1Sc1ncn[nH]1
InChIInChI=1S/C6H3ClFN5S/c7-5-9-1-3(8)4(12-5)14-6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeyNRCRFHDXFUMVJE-UHFFFAOYSA-N
XLogP1.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine (CID 79075705) is 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine is Fc1cnc(Cl)nc1Sc1ncn[nH]1.
What is the InChIKey of 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
The InChIKey is NRCRFHDXFUMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN5S/c7-5-9-1-3(8)4(12-5)14-6-10-2-11-13-6/h1-2H,(H,10,11,13).
What are the key properties of 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine?
2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine has a molecular weight of 231.64 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine is sourced from PubChem (CID 79075705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).