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

C22H16N6OS — CID 35771903

IUPACN-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H16N6OS/c23-14-16-5-4-6-18(13-16)25-20(29)15-30-22-27-26-21(17-9-11-24-12-10-17)28(22)19-7-2-1-3-8-19/h1-13H,15H2,(H,25,29)
InChIKeyHDKRRFFPYNIMHD-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.93
Rot. Bonds6

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

N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 35771903) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID35771903
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC NameN-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H16N6OS/c23-14-16-5-4-6-18(13-16)25-20(29)15-30-22-27-26-21(17-9-11-24-12-10-17)28(22)19-7-2-1-3-8-19/h1-13H,15H2,(H,25,29)
InChIKeyHDKRRFFPYNIMHD-UHFFFAOYSA-N
XLogP3.93
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-(4-iodophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39918760
N-(3-cyanophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4854146
N-(4-bromo-3-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3631561
N-(3-cyanophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337298
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3889576
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
N-(2-cyanophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394618
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 34549176
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 35771903) is N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HDKRRFFPYNIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c23-14-16-5-4-6-18(13-16)25-20(29)15-30-22-27-26-21(17-9-11-24-12-10-17)28(22)19-7-2-1-3-8-19/h1-13H,15H2,(H,25,29).
What are the key properties of N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 412.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 35771903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).