6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C17H17N5OS — CID 6872413

IUPAC6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(C)c(/C=N/n2c(=S)[nH]nc(C)c2=O)c2ccccc21
InChIInChI=1S/C17H17N5OS/c1-4-9-21-12(3)14(13-7-5-6-8-15(13)21)10-18-22-16(23)11(2)19-20-17(22)24/h4-8,10H,1,9H2,2-3H3,(H,20,24)/b18-10+
InChIKeyNETLYZXXJJMSML-VCHYOVAHSA-N
MW339.42 g/mol
LogP2.94
Rot. Bonds4

About 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6872413) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6872413
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC=CCn1c(C)c(/C=N/n2c(=S)[nH]nc(C)c2=O)c2ccccc21
InChIInChI=1S/C17H17N5OS/c1-4-9-21-12(3)14(13-7-5-6-8-15(13)21)10-18-22-16(23)11(2)19-20-17(22)24/h4-8,10H,1,9H2,2-3H3,(H,20,24)/b18-10+
InChIKeyNETLYZXXJJMSML-VCHYOVAHSA-N
XLogP2.94
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6872413) is 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is C=CCn1c(C)c(/C=N/n2c(=S)[nH]nc(C)c2=O)c2ccccc21.
What is the InChIKey of 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NETLYZXXJJMSML-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-4-9-21-12(3)14(13-7-5-6-8-15(13)21)10-18-22-16(23)11(2)19-20-17(22)24/h4-8,10H,1,9H2,2-3H3,(H,20,24)/b18-10+.
What are the key properties of 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 339.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6872413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).