4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C16H19ClN4O3S — CID 110507727

IUPAC4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C16H19ClN4O3S/c1-5-23-13-7-11(6-12(17)14(13)24-9(2)3)8-18-21-15(22)10(4)19-20-16(21)25/h6-9H,5H2,1-4H3,(H,20,25)/b18-8-
InChIKeyDDGUDGOEIDHWCT-LSCVHKIXSA-N
MW382.87 g/mol
LogP3.33
Rot. Bonds6

About 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110507727) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110507727
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C16H19ClN4O3S/c1-5-23-13-7-11(6-12(17)14(13)24-9(2)3)8-18-21-15(22)10(4)19-20-16(21)25/h6-9H,5H2,1-4H3,(H,20,25)/b18-8-
InChIKeyDDGUDGOEIDHWCT-LSCVHKIXSA-N
XLogP3.33
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.33
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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Related Compounds

4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520327
6-methyl-4-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340846
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338984
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519468

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110507727) is 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)cc(Cl)c1OC(C)C.
What is the InChIKey of 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DDGUDGOEIDHWCT-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-5-23-13-7-11(6-12(17)14(13)24-9(2)3)8-18-21-15(22)10(4)19-20-16(21)25/h6-9H,5H2,1-4H3,(H,20,25)/b18-8-.
What are the key properties of 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 382.87 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110507727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).