7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C18H17N5O2S — CID 117056481

IUPAC7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H17N5O2S/c1-11(24)22-13-8-5-4-7-12(13)15-16(25)19-18(26-3)20-23(15)17(22)14-9-6-10-21(14)2/h4-10,17H,1-3H3
InChIKeyINVCSRIYICPKLF-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.48
Rot. Bonds2

About 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056481) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056481
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H17N5O2S/c1-11(24)22-13-8-5-4-7-12(13)15-16(25)19-18(26-3)20-23(15)17(22)14-9-6-10-21(14)2/h4-10,17H,1-3H3
InChIKeyINVCSRIYICPKLF-UHFFFAOYSA-N
XLogP1.48
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057386
7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058409
7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057675
7-acetyl-10-chloro-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058017
7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055931
(6S)-7-acetyl-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188418
6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058013
7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057316
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056998
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056481) is 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1cccn1C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is INVCSRIYICPKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-11(24)22-13-8-5-4-7-12(13)15-16(25)19-18(26-3)20-23(15)17(22)14-9-6-10-21(14)2/h4-10,17H,1-3H3.
What are the key properties of 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 367.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).