2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine

C6H4ClFN6S — CID 79075593

IUPAC2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
SMILESCn1nnnc1Sc1nc(Cl)ncc1F
InChIInChI=1S/C6H4ClFN6S/c1-14-6(11-12-13-14)15-4-3(8)2-9-5(7)10-4/h2H,1H3
InChIKeyBEHHMLIUAXHPGE-UHFFFAOYSA-N
MW246.66 g/mol
LogP0.94
Rot. Bonds2

About 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine

2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine (PubChem CID 79075593) has the molecular formula C6H4ClFN6S and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
PubChem CID79075593
Molecular FormulaC6H4ClFN6S
Molecular Weight246.66 g/mol
Exact Mass245.99
IUPAC Name2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
SMILESCn1nnnc1Sc1nc(Cl)ncc1F
InChIInChI=1S/C6H4ClFN6S/c1-14-6(11-12-13-14)15-4-3(8)2-9-5(7)10-4/h2H,1H3
InChIKeyBEHHMLIUAXHPGE-UHFFFAOYSA-N
XLogP0.94
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine (CID 79075593) is 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine is Cn1nnnc1Sc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The InChIKey is BEHHMLIUAXHPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN6S/c1-14-6(11-12-13-14)15-4-3(8)2-9-5(7)10-4/h2H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine has a molecular weight of 246.66 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine is sourced from PubChem (CID 79075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).