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

C8H8FN5S — CID 164645400

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine
SMILESCc1nnc(Sc2ccnc(F)n2)n1C
InChIInChI=1S/C8H8FN5S/c1-5-12-13-8(14(5)2)15-6-3-4-10-7(9)11-6/h3-4H,1-2H3
InChIKeyFIOPKHHBIVKCTC-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.20
Rot. Bonds2

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine (PubChem CID 164645400) has the molecular formula C8H8FN5S and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine
PubChem CID164645400
Molecular FormulaC8H8FN5S
Molecular Weight225.25 g/mol
Exact Mass225.05
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine
SMILESCc1nnc(Sc2ccnc(F)n2)n1C
InChIInChI=1S/C8H8FN5S/c1-5-12-13-8(14(5)2)15-6-3-4-10-7(9)11-6/h3-4H,1-2H3
InChIKeyFIOPKHHBIVKCTC-UHFFFAOYSA-N
XLogP1.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 60726288
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrazin-2-amine
CID 80647721
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
CID 63668040
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,6-dimethylpyrimidin-2-amine
CID 80889961
4-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylpyrimidine
CID 63732291
2-fluoro-4-(2-fluorophenyl)sulfanylpyrimidine
CID 164645397
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyridin-2-amine
CID 113368229
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
CID 60726872
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpyrimidin-4-amine
CID 80889019
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
CID 79517455
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorophenyl]methanol
CID 63835086

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine (CID 164645400) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine is Cc1nnc(Sc2ccnc(F)n2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine?
The InChIKey is FIOPKHHBIVKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN5S/c1-5-12-13-8(14(5)2)15-6-3-4-10-7(9)11-6/h3-4H,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine has a molecular weight of 225.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoropyrimidine is sourced from PubChem (CID 164645400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).