2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

C7H5ClFN5S — CID 79076832

IUPAC2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1cnnc1Sc1nc(Cl)ncc1F
InChIInChI=1S/C7H5ClFN5S/c1-14-3-11-13-7(14)15-5-4(9)2-10-6(8)12-5/h2-3H,1H3
InChIKeyDSGHOLMKWGBXSF-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.55
Rot. Bonds2

About 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (PubChem CID 79076832) has the molecular formula C7H5ClFN5S and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
PubChem CID79076832
Molecular FormulaC7H5ClFN5S
Molecular Weight245.67 g/mol
Exact Mass244.99
IUPAC Name2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1cnnc1Sc1nc(Cl)ncc1F
InChIInChI=1S/C7H5ClFN5S/c1-14-3-11-13-7(14)15-5-4(9)2-10-6(8)12-5/h2-3H,1H3
InChIKeyDSGHOLMKWGBXSF-UHFFFAOYSA-N
XLogP1.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
CID 13608251
Pyrimido[5,4-f][1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
CID 129782727
2-Chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoropyrimidine
CID 79075265
5-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 79075270
2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 79075485
2-Chloro-5-fluoro-4-(1-methylimidazol-2-yl)sulfanylpyrimidine
CID 79075592
2-Chloro-5-fluoro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
CID 79075593
2-(2-Chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3,4-thiadiazole
CID 79075595
2-Chloro-5-fluoro-4-(1-methylpyrazol-4-yl)sulfanylpyrimidine
CID 79075596
2-chloro-5-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine
CID 79075705
2-(2-Chloro-5-fluoropyrimidin-4-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 79076628
2-Chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-5-fluoropyrimidine
CID 79076831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (CID 79076832) is 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is Cn1cnnc1Sc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is DSGHOLMKWGBXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN5S/c1-14-3-11-13-7(14)15-5-4(9)2-10-6(8)12-5/h2-3H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 245.67 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 79076832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).