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

C15H18N4O2S — CID 110338692

IUPAC4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCCCOc1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C15H18N4O2S/c1-2-3-4-9-21-13-7-5-12(6-8-13)10-17-19-14(20)11-16-18-15(19)22/h5-8,10-11H,2-4,9H2,1H3,(H,18,22)/b17-10+
InChIKeyUQILUUTUNMAOCJ-LICLKQGHSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds7

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

4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110338692) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110338692
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCCCOc1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1
InChIInChI=1S/C15H18N4O2S/c1-2-3-4-9-21-13-7-5-12(6-8-13)10-17-19-14(20)11-16-18-15(19)22/h5-8,10-11H,2-4,9H2,1H3,(H,18,22)/b17-10+
InChIKeyUQILUUTUNMAOCJ-LICLKQGHSA-N
XLogP2.75
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508042
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295347
4-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
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
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239
4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6259063
4-[(E)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6972742
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110338692) is 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCCCOc1ccc(/C=N/n2c(=O)cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is UQILUUTUNMAOCJ-LICLKQGHSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-2-3-4-9-21-13-7-5-12(6-8-13)10-17-19-14(20)11-16-18-15(19)22/h5-8,10-11H,2-4,9H2,1H3,(H,18,22)/b17-10+.
What are the key properties of 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 318.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110338692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).