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

C25H21FN6OS — CID 2080329

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H21FN6OS/c1-18-5-2-3-6-22(18)32-24(19-11-14-28-15-12-19)29-30-25(32)34-17-23(33)31(16-4-13-27)21-9-7-20(26)8-10-21/h2-3,5-12,14-15H,4,16-17H2,1H3
InChIKeyMUOMMHCAEGWPJE-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.82
Rot. Bonds8

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

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2080329) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2080329
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H21FN6OS/c1-18-5-2-3-6-22(18)32-24(19-11-14-28-15-12-19)29-30-25(32)34-17-23(33)31(16-4-13-27)21-9-7-20(26)8-10-21/h2-3,5-12,14-15H,4,16-17H2,1H3
InChIKeyMUOMMHCAEGWPJE-UHFFFAOYSA-N
XLogP4.82
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.82
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-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534061
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514056
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536338
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536722
N-(cyanomethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 31096963
N-ethyl-N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24559129
N-ethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2499971
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895043
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2080329) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MUOMMHCAEGWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-18-5-2-3-6-22(18)32-24(19-11-14-28-15-12-19)29-30-25(32)34-17-23(33)31(16-4-13-27)21-9-7-20(26)8-10-21/h2-3,5-12,14-15H,4,16-17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2080329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).