4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C20H17FN6OS — CID 133434086

IUPAC4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCc1ncnc(Sc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)c1F
InChIInChI=1S/C20H17FN6OS/c1-3-16-17(21)19(24-12-23-16)29-20-26-25-18(13-8-10-22-11-9-13)27(20)14-4-6-15(28-2)7-5-14/h4-12H,3H2,1-2H3
InChIKeyXTODZMUTJJFTEY-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.98
Rot. Bonds6

About 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 133434086) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID133434086
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCc1ncnc(Sc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)c1F
InChIInChI=1S/C20H17FN6OS/c1-3-16-17(21)19(24-12-23-16)29-20-26-25-18(13-8-10-22-11-9-13)27(20)14-4-6-15(28-2)7-5-14/h4-12H,3H2,1-2H3
InChIKeyXTODZMUTJJFTEY-UHFFFAOYSA-N
XLogP3.98
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine with MolForge

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Related Compounds

4-ethyl-5-fluoro-6-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420889
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 134117950
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427481
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
4-[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 40757100
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516446
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 56528048
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081389

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 133434086) is 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CCc1ncnc(Sc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is XTODZMUTJJFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-3-16-17(21)19(24-12-23-16)29-20-26-25-18(13-8-10-22-11-9-13)27(20)14-4-6-15(28-2)7-5-14/h4-12H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 408.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 133434086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).