6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid

C18H21N5O4S — CID 67937488

IUPAC6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC/C=C\C1(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)C(C)=CC=CC1C(=O)O
InChIInChI=1S/C18H21N5O4S/c1-5-9-18(11(2)7-6-8-14(18)15(24)25)22-28(26,27)17-20-16-19-12(3)10-13(4)23(16)21-17/h5-10,14,22H,1-4H3,(H,24,25)/b9-5-
InChIKeyVIOLIZJMRYQIAP-UITAMQMPSA-N
MW403.46 g/mol
LogP1.55
Rot. Bonds5

About 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid

6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67937488) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67937488
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC/C=C\C1(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)C(C)=CC=CC1C(=O)O
InChIInChI=1S/C18H21N5O4S/c1-5-9-18(11(2)7-6-8-14(18)15(24)25)22-28(26,27)17-20-16-19-12(3)10-13(4)23(16)21-17/h5-10,14,22H,1-4H3,(H,24,25)/b9-5-
InChIKeyVIOLIZJMRYQIAP-UITAMQMPSA-N
XLogP1.55
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 67937488) is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid is C/C=C\C1(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)C(C)=CC=CC1C(=O)O.
What is the InChIKey of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VIOLIZJMRYQIAP-UITAMQMPSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-5-9-18(11(2)7-6-8-14(18)15(24)25)22-28(26,27)17-20-16-19-12(3)10-13(4)23(16)21-17/h5-10,14,22H,1-4H3,(H,24,25)/b9-5-.
What are the key properties of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid?
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67937488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).