4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C14H13N5OS — CID 110508073

IUPAC4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1c(/C=N\n2c(=O)cn[nH]c2=S)c2ccccc2n1C
InChIInChI=1S/C14H13N5OS/c1-9-11(10-5-3-4-6-12(10)18(9)2)7-16-19-13(20)8-15-17-14(19)21/h3-8H,1-2H3,(H,17,21)/b16-7-
InChIKeyNHOKZMXGTJCWDD-APSNUPSMSA-N
MW299.36 g/mol
LogP1.98
Rot. Bonds2

About 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110508073) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110508073
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1c(/C=N\n2c(=O)cn[nH]c2=S)c2ccccc2n1C
InChIInChI=1S/C14H13N5OS/c1-9-11(10-5-3-4-6-12(10)18(9)2)7-16-19-13(20)8-15-17-14(19)21/h3-8H,1-2H3,(H,17,21)/b16-7-
InChIKeyNHOKZMXGTJCWDD-APSNUPSMSA-N
XLogP1.98
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

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Related Compounds

4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520382
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
3-sulfanylidene-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507970
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110336968
6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6872413
2-(1-benzofuran-2-yl)-3-[(1,2-dimethylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126291766
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537901
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338043
3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 16606534

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110508073) is 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1c(/C=N\n2c(=O)cn[nH]c2=S)c2ccccc2n1C.
What is the InChIKey of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NHOKZMXGTJCWDD-APSNUPSMSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-9-11(10-5-3-4-6-12(10)18(9)2)7-16-19-13(20)8-15-17-14(19)21/h3-8H,1-2H3,(H,17,21)/b16-7-.
What are the key properties of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 299.36 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110508073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).