N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

C15H12N8O4S — CID 4240661

IUPACN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2ncn[nH]2)s1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N8O4S/c24-11(20-17-5-8-1-2-9-10(3-8)27-7-26-9)4-12-21-23-15(28-12)19-14(25)13-16-6-18-22-13/h1-3,5-6H,4,7H2,(H,20,24)(H,16,18,22)(H,19,23,25)
InChIKeyDFQPHGPEILFHHL-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.33
Rot. Bonds6

About N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4240661) has the molecular formula C15H12N8O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID4240661
Molecular FormulaC15H12N8O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC NameN-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Cc1nnc(NC(=O)c2ncn[nH]2)s1)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N8O4S/c24-11(20-17-5-8-1-2-9-10(3-8)27-7-26-9)4-12-21-23-15(28-12)19-14(25)13-16-6-18-22-13/h1-3,5-6H,4,7H2,(H,20,24)(H,16,18,22)(H,19,23,25)
InChIKeyDFQPHGPEILFHHL-UHFFFAOYSA-N
XLogP0.33
TPSA156.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 4531271
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751
N-[5-[2-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 4673187
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6311857
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
CID 10593164
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135444070
N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 136861921
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 4240661) is N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is O=C(Cc1nnc(NC(=O)c2ncn[nH]2)s1)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is DFQPHGPEILFHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O4S/c24-11(20-17-5-8-1-2-9-10(3-8)27-7-26-9)4-12-21-23-15(28-12)19-14(25)13-16-6-18-22-13/h1-3,5-6H,4,7H2,(H,20,24)(H,16,18,22)(H,19,23,25).
What are the key properties of N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4240661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).