1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide

C12H12N6OS2 — CID 63582067

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H12N6OS2/c13-15-11(19)9-7-18(17-16-9)5-6-20-12-14-8-3-1-2-4-10(8)21-12/h1-4,7H,5-6,13H2,(H,15,19)
InChIKeySXAQMXIEVQOMQU-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.28
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide

1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide (PubChem CID 63582067) has the molecular formula C12H12N6OS2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
PubChem CID63582067
Molecular FormulaC12H12N6OS2
Molecular Weight320.40 g/mol
Exact Mass320.05
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCSc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H12N6OS2/c13-15-11(19)9-7-18(17-16-9)5-6-20-12-14-8-3-1-2-4-10(8)21-12/h1-4,7H,5-6,13H2,(H,15,19)
InChIKeySXAQMXIEVQOMQU-UHFFFAOYSA-N
XLogP1.28
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581701
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-(2-cyclohexylsulfanylethyl)triazole-4-carbohydrazide
CID 63580319
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
2-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide (CID 63582067) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCSc2nc3ccccc3s2)nn1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The InChIKey is SXAQMXIEVQOMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS2/c13-15-11(19)9-7-18(17-16-9)5-6-20-12-14-8-3-1-2-4-10(8)21-12/h1-4,7H,5-6,13H2,(H,15,19).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide has a molecular weight of 320.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63582067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).