6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C23H26N4O2S — CID 110507563

IUPAC6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C\c2ccc(OCCCc3ccccc3)cc2)c1=O
InChIInChI=1S/C23H26N4O2S/c1-23(2,3)20-21(28)27(22(30)26-25-20)24-16-18-11-13-19(14-12-18)29-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,26,30)/b24-16-
InChIKeyNYMOCXPPHHJMEO-JLPGSUDCSA-N
MW422.55 g/mol
LogP4.49
Rot. Bonds7

About 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110507563) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110507563
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C\c2ccc(OCCCc3ccccc3)cc2)c1=O
InChIInChI=1S/C23H26N4O2S/c1-23(2,3)20-21(28)27(22(30)26-25-20)24-16-18-11-13-19(14-12-18)29-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,26,30)/b24-16-
InChIKeyNYMOCXPPHHJMEO-JLPGSUDCSA-N
XLogP4.49
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.49
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)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520308
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507673
6-tert-butyl-4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507581
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
6-tert-butyl-4-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507645
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110507563) is 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)c1n[nH]c(=S)n(/N=C\c2ccc(OCCCc3ccccc3)cc2)c1=O.
What is the InChIKey of 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NYMOCXPPHHJMEO-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-23(2,3)20-21(28)27(22(30)26-25-20)24-16-18-11-13-19(14-12-18)29-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,26,30)/b24-16-.
What are the key properties of 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 422.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110507563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).