N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H15ClFN5OS — CID 26688998

IUPACN-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H15ClFN5OS/c24-20-12-18(11-8-16(20)13-26)27-21(31)14-32-23-29-28-22(15-6-9-17(25)10-7-15)30(23)19-4-2-1-3-5-19/h1-12H,14H2,(H,27,31)
InChIKeyKUBVYLNOQOBIGR-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.33
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26688998) has the molecular formula C23H15ClFN5OS and a molecular weight of 463.93 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26688998
Molecular FormulaC23H15ClFN5OS
Molecular Weight463.93 g/mol
Exact Mass463.07
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H15ClFN5OS/c24-20-12-18(11-8-16(20)13-26)27-21(31)14-32-23-29-28-22(15-6-9-17(25)10-7-15)30(23)19-4-2-1-3-5-19/h1-12H,14H2,(H,27,31)
InChIKeyKUBVYLNOQOBIGR-UHFFFAOYSA-N
XLogP5.33
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31512696
N-(3-chloro-4-cyanophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34259295
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4797863
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41282069
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26688998) is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KUBVYLNOQOBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5OS/c24-20-12-18(11-8-16(20)13-26)27-21(31)14-32-23-29-28-22(15-6-9-17(25)10-7-15)30(23)19-4-2-1-3-5-19/h1-12H,14H2,(H,27,31).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.93 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26688998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).