N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H18ClFN6OS — CID 16514056

IUPACN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H18ClFN6OS/c25-18-3-1-4-21(15-18)31(14-2-11-27)22(33)16-34-24-30-29-23(17-9-12-28-13-10-17)32(24)20-7-5-19(26)6-8-20/h1,3-10,12-13,15H,2,14,16H2
InChIKeyRIBXIZOCIBUIJY-UHFFFAOYSA-N
MW492.97 g/mol
LogP5.16
Rot. Bonds8

About N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16514056) has the molecular formula C24H18ClFN6OS and a molecular weight of 492.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16514056
Molecular FormulaC24H18ClFN6OS
Molecular Weight492.97 g/mol
Exact Mass492.09
IUPAC NameN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C24H18ClFN6OS/c25-18-3-1-4-21(15-18)31(14-2-11-27)22(33)16-34-24-30-29-23(17-9-12-28-13-10-17)32(24)20-7-5-19(26)6-8-20/h1,3-10,12-13,15H,2,14,16H2
InChIKeyRIBXIZOCIBUIJY-UHFFFAOYSA-N
XLogP5.16
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.97
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2080329
N-ethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2499971
N-ethyl-N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24559129
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 60609873
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514088
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7240607
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16514056) is N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RIBXIZOCIBUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6OS/c25-18-3-1-4-21(15-18)31(14-2-11-27)22(33)16-34-24-30-29-23(17-9-12-28-13-10-17)32(24)20-7-5-19(26)6-8-20/h1,3-10,12-13,15H,2,14,16H2.
What are the key properties of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.97 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16514056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).