6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione

C15H14N4O3S — CID 72700693

IUPAC6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione
SMILESCc1ccccc1-c1nnc(SCC2=CC(=O)C(=O)CO2)n1N
InChIInChI=1S/C15H14N4O3S/c1-9-4-2-3-5-11(9)14-17-18-15(19(14)16)23-8-10-6-12(20)13(21)7-22-10/h2-6H,7-8,16H2,1H3
InChIKeyKIOXORNVWCDXIB-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.11
Rot. Bonds4

About 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione

6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione (PubChem CID 72700693) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione.

Molecular Properties

Compound Name6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione
PubChem CID72700693
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione
SMILESCc1ccccc1-c1nnc(SCC2=CC(=O)C(=O)CO2)n1N
InChIInChI=1S/C15H14N4O3S/c1-9-4-2-3-5-11(9)14-17-18-15(19(14)16)23-8-10-6-12(20)13(21)7-22-10/h2-6H,7-8,16H2,1H3
InChIKeyKIOXORNVWCDXIB-UHFFFAOYSA-N
XLogP1.11
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-butan-2-yl]carbamoyl]acetamide
CID 7955175
methyl 2-[[2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7955172
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7955080
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7955156
3-(2-fluorophenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7628486
3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-(2-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601584
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7955040
3-(2-chlorophenyl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24674294
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione?
The IUPAC name of 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione (CID 72700693) is 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione.
What is the SMILES notation for 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione?
The canonical SMILES for 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione is Cc1ccccc1-c1nnc(SCC2=CC(=O)C(=O)CO2)n1N.
What is the InChIKey of 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione?
The InChIKey is KIOXORNVWCDXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-4-2-3-5-11(9)14-17-18-15(19(14)16)23-8-10-6-12(20)13(21)7-22-10/h2-6H,7-8,16H2,1H3.
What are the key properties of 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione?
6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione has a molecular weight of 330.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-3,4-dione is sourced from PubChem (CID 72700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).