N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide

C25H17N5OS — CID 86291557

IUPACN-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide
SMILESO=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1NC(=S)c1ccccn1
InChIInChI=1S/C25H17N5OS/c31-23-16-22-20(15-21(23)28-25(32)19-13-7-8-14-26-19)27-24(17-9-3-1-4-10-17)29-30(22)18-11-5-2-6-12-18/h1-16H,(H,28,32)
InChIKeyZZRMMCUDLQPMCP-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.58
Rot. Bonds4

About N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide

N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide (PubChem CID 86291557) has the molecular formula C25H17N5OS and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide
PubChem CID86291557
Molecular FormulaC25H17N5OS
Molecular Weight435.51 g/mol
Exact Mass435.12
IUPAC NameN-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide
SMILESO=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1NC(=S)c1ccccn1
InChIInChI=1S/C25H17N5OS/c31-23-16-22-20(15-21(23)28-25(32)19-13-7-8-14-26-19)27-24(17-9-3-1-4-10-17)29-30(22)18-11-5-2-6-12-18/h1-16H,(H,28,32)
InChIKeyZZRMMCUDLQPMCP-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)acetamide
CID 86291550
6-methoxy-1,3-diphenyl-1,2,4-benzotriazin-7-one
CID 53388862
6-(4-benzylpiperazin-1-yl)-1,3-diphenyl-1,2,4-benzotriazin-7-one
CID 71462014
2-(2,5-diphenyl-1,2,4-triazol-3-yl)pyridine
CID 102454692
N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-(2-bromo-4-methylphenyl)pyridine-2-carbothioamide
CID 802864
1,3,5-triphenylpyrazole
CID 626614
1-(3-bromophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815342
(2-phenylpyrazol-3-yl)-pyridin-2-ylmethanone
CID 107330077
N-(4-fluorophenyl)pyridine-2-carbothioamide
CID 14510216
1-phenyl-5-pyridin-4-yl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 53006265

Frequently Asked Questions

What is the IUPAC name of N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide?
The IUPAC name of N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide (CID 86291557) is N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide?
The canonical SMILES for N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide is O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1NC(=S)c1ccccn1.
What is the InChIKey of N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide?
The InChIKey is ZZRMMCUDLQPMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5OS/c31-23-16-22-20(15-21(23)28-25(32)19-13-7-8-14-26-19)27-24(17-9-3-1-4-10-17)29-30(22)18-11-5-2-6-12-18/h1-16H,(H,28,32).
What are the key properties of N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide?
N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide has a molecular weight of 435.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 86291557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).