4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C13H7ClN4O3S — CID 25017964

IUPAC4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1c(/C=N/n2c(=O)cn[nH]c2=S)coc2ccc(Cl)cc12
InChIInChI=1S/C13H7ClN4O3S/c14-8-1-2-10-9(3-8)12(20)7(6-21-10)4-16-18-11(19)5-15-17-13(18)22/h1-6H,(H,17,22)/b16-4+
InChIKeyDMUPTOCABCVAHB-AYSLTRBKSA-N
MW334.74 g/mol
LogP1.94
Rot. Bonds2

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

4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 25017964) has the molecular formula C13H7ClN4O3S and a molecular weight of 334.74 g/mol. Its IUPAC name is 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID25017964
Molecular FormulaC13H7ClN4O3S
Molecular Weight334.74 g/mol
Exact Mass333.99
IUPAC Name4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1c(/C=N/n2c(=O)cn[nH]c2=S)coc2ccc(Cl)cc12
InChIInChI=1S/C13H7ClN4O3S/c14-8-1-2-10-9(3-8)12(20)7(6-21-10)4-16-18-11(19)5-15-17-13(18)22/h1-6H,(H,17,22)/b16-4+
InChIKeyDMUPTOCABCVAHB-AYSLTRBKSA-N
XLogP1.94
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 25017964) is 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1c(/C=N/n2c(=O)cn[nH]c2=S)coc2ccc(Cl)cc12.
What is the InChIKey of 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DMUPTOCABCVAHB-AYSLTRBKSA-N. The full InChI is InChI=1S/C13H7ClN4O3S/c14-8-1-2-10-9(3-8)12(20)7(6-21-10)4-16-18-11(19)5-15-17-13(18)22/h1-6H,(H,17,22)/b16-4+.
What are the key properties of 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 334.74 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 25017964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).