4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C13H14N4O2S — CID 110340428

IUPAC4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1
InChIInChI=1S/C13H14N4O2S/c1-2-6-19-11-5-3-4-10(7-11)8-15-17-12(18)9-14-16-13(17)20/h3-5,7-9H,2,6H2,1H3,(H,16,20)/b15-8+
InChIKeyBUHFTEMIXXDZSA-OVCLIPMQSA-N
MW290.35 g/mol
LogP1.97
Rot. Bonds5

About 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110340428) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110340428
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1
InChIInChI=1S/C13H14N4O2S/c1-2-6-19-11-5-3-4-10(7-11)8-15-17-12(18)9-14-16-13(17)20/h3-5,7-9H,2,6H2,1H3,(H,16,20)/b15-8+
InChIKeyBUHFTEMIXXDZSA-OVCLIPMQSA-N
XLogP1.97
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.97
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'}

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Related Compounds

4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178708
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537901
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519393
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508042
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110340428) is 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCOc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is BUHFTEMIXXDZSA-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-6-19-11-5-3-4-10(7-11)8-15-17-12(18)9-14-16-13(17)20/h3-5,7-9H,2,6H2,1H3,(H,16,20)/b15-8+.
What are the key properties of 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 290.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110340428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).