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

C12H13N5OS — CID 110336968

IUPAC4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C12H13N5OS/c1-16(2)10-5-3-9(4-6-10)7-14-17-11(18)8-13-15-12(17)19/h3-8H,1-2H3,(H,15,19)/b14-7+
InChIKeyUISWRVTZXZNDDI-VGOFMYFVSA-N
MW275.34 g/mol
LogP1.25
Rot. Bonds3

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

4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110336968) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110336968
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCN(C)c1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C12H13N5OS/c1-16(2)10-5-3-9(4-6-10)7-14-17-11(18)8-13-15-12(17)19/h3-8H,1-2H3,(H,15,19)/b14-7+
InChIKeyUISWRVTZXZNDDI-VGOFMYFVSA-N
XLogP1.25
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.25
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)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(E)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6972742
4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6259063
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6865618
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
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)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110336968) is 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CN(C)c1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is UISWRVTZXZNDDI-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-16(2)10-5-3-9(4-6-10)7-14-17-11(18)8-13-15-12(17)19/h3-8H,1-2H3,(H,15,19)/b14-7+.
What are the key properties of 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 275.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110336968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).