N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide

C21H19N5OS2 — CID 39476748

IUPACN'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N5OS2/c27-19(15-25-20(22-23-21(25)28)18-12-7-13-29-18)24-26(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H,23,28)(H,24,27)
InChIKeyNKSYGWDMUAPSRU-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.41
Rot. Bonds7

About N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide

N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide (PubChem CID 39476748) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide.

Molecular Properties

Compound NameN'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide
PubChem CID39476748
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N5OS2/c27-19(15-25-20(22-23-21(25)28)18-12-7-13-29-18)24-26(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H,23,28)(H,24,27)
InChIKeyNKSYGWDMUAPSRU-UHFFFAOYSA-N
XLogP4.41
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(N-methylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17450006
N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318
N-[2-(dimethylamino)-2-phenylethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 51273943
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24539605
2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 24553899
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-(1H-benzimidazol-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18105191
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
N-(3-ethylpent-1-yn-3-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18165966

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide?
The IUPAC name of N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide (CID 39476748) is N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide.
What is the SMILES notation for N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide?
The canonical SMILES for N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide?
The InChIKey is NKSYGWDMUAPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c27-19(15-25-20(22-23-21(25)28)18-12-7-13-29-18)24-26(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H,23,28)(H,24,27).
What are the key properties of N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide?
N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide has a molecular weight of 421.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide is sourced from PubChem (CID 39476748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).