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

C19H25N5O5S — CID 110507845

IUPAC4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCCCCCOc1c(OC)cc(/C=N\n2c(SC)nnc(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O5S/c1-5-6-7-8-9-29-17-15(24(26)27)10-14(11-16(17)28-3)12-20-23-18(25)13(2)21-22-19(23)30-4/h10-12H,5-9H2,1-4H3/b20-12-
InChIKeyPNOGQVQCPZZPLL-NDENLUEZSA-N
MW435.51 g/mol
LogP3.43
Rot. Bonds11

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

4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507845) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507845
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCCCCCOc1c(OC)cc(/C=N\n2c(SC)nnc(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O5S/c1-5-6-7-8-9-29-17-15(24(26)27)10-14(11-16(17)28-3)12-20-23-18(25)13(2)21-22-19(23)30-4/h10-12H,5-9H2,1-4H3/b20-12-
InChIKeyPNOGQVQCPZZPLL-NDENLUEZSA-N
XLogP3.43
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
4-[(Z)-(4-butoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507823
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786793
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
4-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507935
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507845) is 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CCCCCCOc1c(OC)cc(/C=N\n2c(SC)nnc(C)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is PNOGQVQCPZZPLL-NDENLUEZSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-5-6-7-8-9-29-17-15(24(26)27)10-14(11-16(17)28-3)12-20-23-18(25)13(2)21-22-19(23)30-4/h10-12H,5-9H2,1-4H3/b20-12-.
What are the key properties of 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 435.51 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).