1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide

C9H13N7OS — CID 63581139

IUPAC1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
SMILESCn1ccnc1SCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H13N7OS/c1-15-3-2-11-9(15)18-5-4-16-6-7(13-14-16)8(17)12-10/h2-3,6H,4-5,10H2,1H3,(H,12,17)
InChIKeyLCBVVHHSTPQHRW-UHFFFAOYSA-N
MW267.32 g/mol
LogP-0.59
Rot. Bonds5

About 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide

1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide (PubChem CID 63581139) has the molecular formula C9H13N7OS and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
PubChem CID63581139
Molecular FormulaC9H13N7OS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
SMILESCn1ccnc1SCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H13N7OS/c1-15-3-2-11-9(15)18-5-4-16-6-7(13-14-16)8(17)12-10/h2-3,6H,4-5,10H2,1H3,(H,12,17)
InChIKeyLCBVVHHSTPQHRW-UHFFFAOYSA-N
XLogP-0.59
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 5-0.59
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-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485
1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 66234837
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 107772080
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carbohydrazide
CID 63581173
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]triazole-4-carbohydrazide
CID 66224490
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581959
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 66339169
1-(2-cyclohexylsulfanylethyl)triazole-4-carbohydrazide
CID 63580319
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63582067

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide (CID 63581139) is 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide is Cn1ccnc1SCCn1cc(C(=O)NN)nn1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide?
The InChIKey is LCBVVHHSTPQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS/c1-15-3-2-11-9(15)18-5-4-16-6-7(13-14-16)8(17)12-10/h2-3,6H,4-5,10H2,1H3,(H,12,17).
What are the key properties of 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide?
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide has a molecular weight of 267.32 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63581139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).