N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C18H17N7OS2 — CID 8811592

IUPACN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2ccc(CSc3nncn3C)cc2)n1
InChIInChI=1S/C18H17N7OS2/c1-12-9-27-17(22-12)15(7-19)8-20-23-16(26)14-5-3-13(4-6-14)10-28-18-24-21-11-25(18)2/h3-6,8-9,11,20H,10H2,1-2H3,(H,23,26)/b15-8+
InChIKeyMBRGCRDSOQAZJU-OVCLIPMQSA-N
MW411.52 g/mol
LogP2.67
Rot. Bonds7

About N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 8811592) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID8811592
Molecular FormulaC18H17N7OS2
Molecular Weight411.52 g/mol
Exact Mass411.09
IUPAC NameN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2ccc(CSc3nncn3C)cc2)n1
InChIInChI=1S/C18H17N7OS2/c1-12-9-27-17(22-12)15(7-19)8-20-23-16(26)14-5-3-13(4-6-14)10-28-18-24-21-11-25(18)2/h3-6,8-9,11,20H,10H2,1-2H3,(H,23,26)/b15-8+
InChIKeyMBRGCRDSOQAZJU-OVCLIPMQSA-N
XLogP2.67
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-hydroxybenzohydrazide
CID 8811401
4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 8811876
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 8812427
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-(dimethylamino)propanehydrazide
CID 8812404
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
CID 8821708
5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
CID 8625599
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 8811592) is N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is Cc1csc(/C(C#N)=C/NNC(=O)c2ccc(CSc3nncn3C)cc2)n1.
What is the InChIKey of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is MBRGCRDSOQAZJU-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-12-9-27-17(22-12)15(7-19)8-20-23-16(26)14-5-3-13(4-6-14)10-28-18-24-21-11-25(18)2/h3-6,8-9,11,20H,10H2,1-2H3,(H,23,26)/b15-8+.
What are the key properties of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 411.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 8811592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).