7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole

C21H19FN6S — CID 155817326

IUPAC7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole
SMILESCCSc1nnc(-c2cnn3c2NC(c2ccccc2)C3)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN6S/c1-2-29-21-26-25-20(28(21)16-10-8-15(22)9-11-16)17-12-23-27-13-18(24-19(17)27)14-6-4-3-5-7-14/h3-12,18,24H,2,13H2,1H3
InChIKeyUGVPXCCJHRRGDY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.55
Rot. Bonds5

About 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole

7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole (PubChem CID 155817326) has the molecular formula C21H19FN6S and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole.

Molecular Properties

Compound Name7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole
PubChem CID155817326
Molecular FormulaC21H19FN6S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Name7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole
SMILESCCSc1nnc(-c2cnn3c2NC(c2ccccc2)C3)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN6S/c1-2-29-21-26-25-20(28(21)16-10-8-15(22)9-11-16)17-12-23-27-13-18(24-19(17)27)14-6-4-3-5-7-14/h3-12,18,24H,2,13H2,1H3
InChIKeyUGVPXCCJHRRGDY-UHFFFAOYSA-N
XLogP4.55
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 23658868
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-cyclopropyl-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazolidin-2-one
CID 146099142
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8871074
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 78843863
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 7256924

Frequently Asked Questions

What is the IUPAC name of 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole?
The IUPAC name of 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole (CID 155817326) is 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole.
What is the SMILES notation for 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole?
The canonical SMILES for 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole is CCSc1nnc(-c2cnn3c2NC(c2ccccc2)C3)n1-c1ccc(F)cc1.
What is the InChIKey of 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole?
The InChIKey is UGVPXCCJHRRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6S/c1-2-29-21-26-25-20(28(21)16-10-8-15(22)9-11-16)17-12-23-27-13-18(24-19(17)27)14-6-4-3-5-7-14/h3-12,18,24H,2,13H2,1H3.
What are the key properties of 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole?
7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole has a molecular weight of 406.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-phenyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole is sourced from PubChem (CID 155817326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).