N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H13N5O3S — CID 933856

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H13N5O3S/c1-17-7-14-16-12(17)21-6-11(20)15-13-5-8-2-3-9(18)10(19)4-8/h2-5,7,18-19H,6H2,1H3,(H,15,20)
InChIKeyVPAANCCHGYGGMV-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.47
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 933856) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID933856
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H13N5O3S/c1-17-7-14-16-12(17)21-6-11(20)15-13-5-8-2-3-9(18)10(19)4-8/h2-5,7,18-19H,6H2,1H3,(H,15,20)
InChIKeyVPAANCCHGYGGMV-UHFFFAOYSA-N
XLogP0.47
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide 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

N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459450
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 135407354
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 136239049
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 136239051
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 171350844
3,4-dihydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135678842
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 135676156
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 934680
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938468
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1542838
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1968402

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 933856) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VPAANCCHGYGGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-17-7-14-16-12(17)21-6-11(20)15-13-5-8-2-3-9(18)10(19)4-8/h2-5,7,18-19H,6H2,1H3,(H,15,20).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 307.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 933856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).