4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C16H20N4O2S — CID 110507823

IUPAC4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N\n2c(SC)nnc(C)c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-4-5-10-22-14-8-6-13(7-9-14)11-17-20-15(21)12(2)18-19-16(20)23-3/h6-9,11H,4-5,10H2,1-3H3/b17-11-
InChIKeyHMJKUKJZRLXERQ-BOPFTXTBSA-N
MW332.43 g/mol
LogP2.73
Rot. Bonds7

About 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507823) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507823
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCCCOc1ccc(/C=N\n2c(SC)nnc(C)c2=O)cc1
InChIInChI=1S/C16H20N4O2S/c1-4-5-10-22-14-8-6-13(7-9-14)11-17-20-15(21)12(2)18-19-16(20)23-3/h6-9,11H,4-5,10H2,1-3H3/b17-11-
InChIKeyHMJKUKJZRLXERQ-BOPFTXTBSA-N
XLogP2.73
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-3-methylsulfanyl-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 110507822
(Z)-1-(4-butoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521957
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507878
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507845
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
6-amino-4-methyl-1-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridin-2-one
CID 9024577
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
6-amino-1-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024322
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507823) is 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CCCCOc1ccc(/C=N\n2c(SC)nnc(C)c2=O)cc1.
What is the InChIKey of 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is HMJKUKJZRLXERQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-5-10-22-14-8-6-13(7-9-14)11-17-20-15(21)12(2)18-19-16(20)23-3/h6-9,11H,4-5,10H2,1-3H3/b17-11-.
What are the key properties of 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 332.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).