2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine

C8H7ClFN5S — CID 79076835

IUPAC2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
SMILESCc1nnc(Sc2nc(Cl)ncc2F)n1C
InChIInChI=1S/C8H7ClFN5S/c1-4-13-14-8(15(4)2)16-6-5(10)3-11-7(9)12-6/h3H,1-2H3
InChIKeyPXTWZWZDUXSORO-UHFFFAOYSA-N
MW259.70 g/mol
LogP1.86
Rot. Bonds2

About 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine

2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine (PubChem CID 79076835) has the molecular formula C8H7ClFN5S and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
PubChem CID79076835
Molecular FormulaC8H7ClFN5S
Molecular Weight259.70 g/mol
Exact Mass259.01
IUPAC Name2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
SMILESCc1nnc(Sc2nc(Cl)ncc2F)n1C
InChIInChI=1S/C8H7ClFN5S/c1-4-13-14-8(15(4)2)16-6-5(10)3-11-7(9)12-6/h3H,1-2H3
InChIKeyPXTWZWZDUXSORO-UHFFFAOYSA-N
XLogP1.86
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine (CID 79076835) is 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine is Cc1nnc(Sc2nc(Cl)ncc2F)n1C.
What is the InChIKey of 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The InChIKey is PXTWZWZDUXSORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5S/c1-4-13-14-8(15(4)2)16-6-5(10)3-11-7(9)12-6/h3H,1-2H3.
What are the key properties of 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine has a molecular weight of 259.70 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine is sourced from PubChem (CID 79076835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).