[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium

C17H19N6OS+ — CID 171806695

IUPAC[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
SMILES[H]/N=C(\C=C/[NH2+]C)CSc1nc2c(-c3ccccc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C17H18N6OS/c1-11-14(12-6-4-3-5-7-12)15-20-16(21-17(24)23(15)22-11)25-10-13(18)8-9-19-2/h3-9,18-19H,10H2,1-2H3,(H,20,21,24)/p+1/b9-8-,18-13+
InChIKeyNFWPQGVAZFCEPM-VKVYRYDHSA-O
MW355.45 g/mol
LogP1.21
Rot. Bonds6

About [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium

[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium (PubChem CID 171806695) has the molecular formula C17H19N6OS+ and a molecular weight of 355.45 g/mol. Its IUPAC name is [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
PubChem CID171806695
Molecular FormulaC17H19N6OS+
Molecular Weight355.45 g/mol
Exact Mass355.13
IUPAC Name[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
SMILES[H]/N=C(\C=C/[NH2+]C)CSc1nc2c(-c3ccccc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C17H18N6OS/c1-11-14(12-6-4-3-5-7-12)15-20-16(21-17(24)23(15)22-11)25-10-13(18)8-9-19-2/h3-9,18-19H,10H2,1-2H3,(H,20,21,24)/p+1/b9-8-,18-13+
InChIKeyNFWPQGVAZFCEPM-VKVYRYDHSA-O
XLogP1.21
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium?
The IUPAC name of [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium (CID 171806695) is [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium is [H]/N=C(\C=C/[NH2+]C)CSc1nc2c(-c3ccccc3)c(C)nn2c(=O)[nH]1.
What is the InChIKey of [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium?
The InChIKey is NFWPQGVAZFCEPM-VKVYRYDHSA-O. The full InChI is InChI=1S/C17H18N6OS/c1-11-14(12-6-4-3-5-7-12)15-20-16(21-17(24)23(15)22-11)25-10-13(18)8-9-19-2/h3-9,18-19H,10H2,1-2H3,(H,20,21,24)/p+1/b9-8-,18-13+.
What are the key properties of [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium?
[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium has a molecular weight of 355.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium is sourced from PubChem (CID 171806695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).