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

C7H5ClFN5S — CID 79075485

IUPAC2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCc1nc(Sc2nc(Cl)ncc2F)n[nH]1
InChIInChI=1S/C7H5ClFN5S/c1-3-11-7(14-13-3)15-5-4(9)2-10-6(8)12-5/h2H,1H3,(H,11,13,14)
InChIKeyBPTATEJJZPOFRF-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.85
Rot. Bonds2

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

2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (PubChem CID 79075485) has the molecular formula C7H5ClFN5S and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
PubChem CID79075485
Molecular FormulaC7H5ClFN5S
Molecular Weight245.67 g/mol
Exact Mass244.99
IUPAC Name2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCc1nc(Sc2nc(Cl)ncc2F)n[nH]1
InChIInChI=1S/C7H5ClFN5S/c1-3-11-7(14-13-3)15-5-4(9)2-10-6(8)12-5/h2H,1H3,(H,11,13,14)
InChIKeyBPTATEJJZPOFRF-UHFFFAOYSA-N
XLogP1.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.85
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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (CID 79075485) is 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is Cc1nc(Sc2nc(Cl)ncc2F)n[nH]1.
What is the InChIKey of 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is BPTATEJJZPOFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN5S/c1-3-11-7(14-13-3)15-5-4(9)2-10-6(8)12-5/h2H,1H3,(H,11,13,14).
What are the key properties of 2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
2-chloro-5-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 245.67 g/mol, XLogP of 1.85, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 79075485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).