[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine

C13H17N5OS — CID 106602195

IUPAC[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
SMILESCn1ncnc1CC(NN)C1CSc2ccccc2O1
InChIInChI=1S/C13H17N5OS/c1-18-13(15-8-16-18)6-9(17-14)11-7-20-12-5-3-2-4-10(12)19-11/h2-5,8-9,11,17H,6-7,14H2,1H3
InChIKeyJWXNIACEDHJBTN-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.74
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine

[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine (PubChem CID 106602195) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
PubChem CID106602195
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
SMILESCn1ncnc1CC(NN)C1CSc2ccccc2O1
InChIInChI=1S/C13H17N5OS/c1-18-13(15-8-16-18)6-9(17-14)11-7-20-12-5-3-2-4-10(12)19-11/h2-5,8-9,11,17H,6-7,14H2,1H3
InChIKeyJWXNIACEDHJBTN-UHFFFAOYSA-N
XLogP0.74
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methylphenyl)ethyl]hydrazine
CID 106602268
[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]hydrazine
CID 106602208
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(oxan-4-yl)ethyl]hydrazine
CID 106602253
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
[1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105318516
3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine
CID 106601510
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106600974
[1-(4-ethylmorpholin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105247553
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
[1-(2-methylcyclopentyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107194210
[1-(2,3-dihydro-1-benzofuran-2-yl)-2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 105263048

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The IUPAC name of [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine (CID 106602195) is [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine is Cn1ncnc1CC(NN)C1CSc2ccccc2O1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
The InChIKey is JWXNIACEDHJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-18-13(15-8-16-18)6-9(17-14)11-7-20-12-5-3-2-4-10(12)19-11/h2-5,8-9,11,17H,6-7,14H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine?
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine has a molecular weight of 291.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine is sourced from PubChem (CID 106602195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).