N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

C24H16ClN5OS — CID 6418609

IUPACN-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H16ClN5OS/c25-20-13-19(12-11-18(20)14-26)27-21(31)15-32-24-28-22(16-7-3-1-4-8-16)23(29-30-24)17-9-5-2-6-10-17/h1-13H,15H2,(H,27,31)
InChIKeyZOVMHWHURQGRJE-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.46
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 6418609) has the molecular formula C24H16ClN5OS and a molecular weight of 457.95 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID6418609
Molecular FormulaC24H16ClN5OS
Molecular Weight457.95 g/mol
Exact Mass457.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H16ClN5OS/c25-20-13-19(12-11-18(20)14-26)27-21(31)15-32-24-28-22(16-7-3-1-4-8-16)23(29-30-24)17-9-5-2-6-10-17/h1-13H,15H2,(H,27,31)
InChIKeyZOVMHWHURQGRJE-UHFFFAOYSA-N
XLogP5.46
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
N-(3-chloro-4-cyanophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510800
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4797863
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31512696
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
2-[[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 6418312
N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7907058

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 6418609) is N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is ZOVMHWHURQGRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5OS/c25-20-13-19(12-11-18(20)14-26)27-21(31)15-32-24-28-22(16-7-3-1-4-8-16)23(29-30-24)17-9-5-2-6-10-17/h1-13H,15H2,(H,27,31).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 457.95 g/mol, XLogP of 5.46, 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-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6418609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).