5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile

C33H24N6OS2 — CID 20979027

IUPAC5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nn(-c2ccccc2)c1SCn1nnc(SCC(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H24N6OS2/c34-21-28-30(25-15-7-2-8-16-25)36-39(27-19-11-4-12-20-27)33(28)42-23-38-31(26-17-9-3-10-18-26)32(35-37-38)41-22-29(40)24-13-5-1-6-14-24/h1-20H,22-23H2
InChIKeyYJAKFOCVMUGNIG-UHFFFAOYSA-N
MW584.73 g/mol
LogP7.39
Rot. Bonds10

About 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile

5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile (PubChem CID 20979027) has the molecular formula C33H24N6OS2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile
PubChem CID20979027
Molecular FormulaC33H24N6OS2
Molecular Weight584.73 g/mol
Exact Mass584.15
IUPAC Name5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nn(-c2ccccc2)c1SCn1nnc(SCC(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H24N6OS2/c34-21-28-30(25-15-7-2-8-16-25)36-39(27-19-11-4-12-20-27)33(28)42-23-38-31(26-17-9-3-10-18-26)32(35-37-38)41-22-29(40)24-13-5-1-6-14-24/h1-20H,22-23H2
InChIKeyYJAKFOCVMUGNIG-UHFFFAOYSA-N
XLogP7.39
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
CID 134103620
5-acetyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 71377669
2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2257715
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 13321002
5-amino-3-(3-fluorophenyl)-1-phenylpyrazole-4-carbonitrile
CID 22309810

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile (CID 20979027) is 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2ccccc2)nn(-c2ccccc2)c1SCn1nnc(SCC(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile?
The InChIKey is YJAKFOCVMUGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6OS2/c34-21-28-30(25-15-7-2-8-16-25)36-39(27-19-11-4-12-20-27)33(28)42-23-38-31(26-17-9-3-10-18-26)32(35-37-38)41-22-29(40)24-13-5-1-6-14-24/h1-20H,22-23H2.
What are the key properties of 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile?
5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile has a molecular weight of 584.73 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenacylsulfanyl-5-phenyltriazol-1-yl)methylsulfanyl]-1,3-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 20979027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).