N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide

C23H20ClFN6OS — CID 42169404

IUPACN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide
SMILESC=C(Cl)CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6OS/c1-16(24)15-33-23-29-28-21(31(23)20-9-5-18(25)6-10-20)11-13-26-22(32)17-3-7-19(8-4-17)30-14-2-12-27-30/h2-10,12,14H,1,11,13,15H2,(H,26,32)
InChIKeyKQIWKEQDYFRWFS-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.41
Rot. Bonds9

About N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide

N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide (PubChem CID 42169404) has the molecular formula C23H20ClFN6OS and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide
PubChem CID42169404
Molecular FormulaC23H20ClFN6OS
Molecular Weight482.97 g/mol
Exact Mass482.11
IUPAC NameN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide
SMILESC=C(Cl)CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6OS/c1-16(24)15-33-23-29-28-21(31(23)20-9-5-18(25)6-10-20)11-13-26-22(32)17-3-7-19(8-4-17)30-14-2-12-27-30/h2-10,12,14H,1,11,13,15H2,(H,26,32)
InChIKeyKQIWKEQDYFRWFS-UHFFFAOYSA-N
XLogP4.41
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25325926
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
CID 42439896
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 26333447
N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
CID 9483024
N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
4-(difluoromethoxy)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412873
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
4-(methoxymethyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081638
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide (CID 42169404) is N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide is C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is KQIWKEQDYFRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6OS/c1-16(24)15-33-23-29-28-21(31(23)20-9-5-18(25)6-10-20)11-13-26-22(32)17-3-7-19(8-4-17)30-14-2-12-27-30/h2-10,12,14H,1,11,13,15H2,(H,26,32).
What are the key properties of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide?
N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 482.97 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 42169404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).