3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide

C12H16N6O2S — CID 63590298

IUPAC3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
SMILESCn1c(N)nnc1SCCOc1cccc(C(=O)NN)c1
InChIInChI=1S/C12H16N6O2S/c1-18-11(13)16-17-12(18)21-6-5-20-9-4-2-3-8(7-9)10(19)15-14/h2-4,7H,5-6,14H2,1H3,(H2,13,16)(H,15,19)
InChIKeyNGSHWIJNBQQKNU-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.17
Rot. Bonds6

About 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide

3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide (PubChem CID 63590298) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide.

Molecular Properties

Compound Name3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
PubChem CID63590298
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
SMILESCn1c(N)nnc1SCCOc1cccc(C(=O)NN)c1
InChIInChI=1S/C12H16N6O2S/c1-18-11(13)16-17-12(18)21-6-5-20-9-4-2-3-8(7-9)10(19)15-14/h2-4,7H,5-6,14H2,1H3,(H2,13,16)(H,15,19)
InChIKeyNGSHWIJNBQQKNU-UHFFFAOYSA-N
XLogP0.17
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158236
3-[2-(3-methylbutan-2-ylsulfanyl)ethoxy]benzohydrazide
CID 107760958
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 61468859
3-pentoxybenzohydrazide
CID 54793157
3-hexoxybenzohydrazide
CID 54793158
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
3-heptoxybenzohydrazide
CID 54793165
3-[2-(3-amino-2-methylpropyl)sulfanylethoxy]benzohydrazide
CID 66224722
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
3-(2-hydrazinyl-2-oxoethoxy)benzohydrazide
CID 6420585

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide?
The IUPAC name of 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide (CID 63590298) is 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide.
What is the SMILES notation for 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide?
The canonical SMILES for 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide is Cn1c(N)nnc1SCCOc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide?
The InChIKey is NGSHWIJNBQQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-18-11(13)16-17-12(18)21-6-5-20-9-4-2-3-8(7-9)10(19)15-14/h2-4,7H,5-6,14H2,1H3,(H2,13,16)(H,15,19).
What are the key properties of 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide?
3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide has a molecular weight of 308.37 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide is sourced from PubChem (CID 63590298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).