4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C13H18N6OS — CID 63580138

IUPAC4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCC(C)n1c(N)nnc1SCc1ccc(C(=O)NN)cc1
InChIInChI=1S/C13H18N6OS/c1-8(2)19-12(14)17-18-13(19)21-7-9-3-5-10(6-4-9)11(20)16-15/h3-6,8H,7,15H2,1-2H3,(H2,14,17)(H,16,20)
InChIKeyTVVSMSKQBUQBFS-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.34
Rot. Bonds5

About 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 63580138) has the molecular formula C13H18N6OS and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID63580138
Molecular FormulaC13H18N6OS
Molecular Weight306.40 g/mol
Exact Mass306.13
IUPAC Name4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCC(C)n1c(N)nnc1SCc1ccc(C(=O)NN)cc1
InChIInChI=1S/C13H18N6OS/c1-8(2)19-12(14)17-18-13(19)21-7-9-3-5-10(6-4-9)11(20)16-15/h3-6,8H,7,15H2,1-2H3,(H2,14,17)(H,16,20)
InChIKeyTVVSMSKQBUQBFS-UHFFFAOYSA-N
XLogP1.34
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909643
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581050
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
CID 63095408
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179525
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 63095245
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179720
2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 64581892
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 63580138) is 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is CC(C)n1c(N)nnc1SCc1ccc(C(=O)NN)cc1.
What is the InChIKey of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is TVVSMSKQBUQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-8(2)19-12(14)17-18-13(19)21-7-9-3-5-10(6-4-9)11(20)16-15/h3-6,8H,7,15H2,1-2H3,(H2,14,17)(H,16,20).
What are the key properties of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 306.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 63580138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).