4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C22H24N4O3S — CID 112537879

IUPAC4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(=O)cn[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N4O3S/c1-22(2,3)17-8-5-15(6-9-17)14-29-18-10-7-16(11-19(18)28-4)12-24-26-20(27)13-23-25-21(26)30/h5-13H,14H2,1-4H3,(H,25,30)/b24-12-
InChIKeyTWAFQNGJNPSSBJ-MSXFZWOLSA-N
MW424.53 g/mol
LogP4.07
Rot. Bonds6

About 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 112537879) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID112537879
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\n2c(=O)cn[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N4O3S/c1-22(2,3)17-8-5-15(6-9-17)14-29-18-10-7-16(11-19(18)28-4)12-24-26-20(27)13-23-25-21(26)30/h5-13H,14H2,1-4H3,(H,25,30)/b24-12-
InChIKeyTWAFQNGJNPSSBJ-MSXFZWOLSA-N
XLogP4.07
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.07
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-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 23411795
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337639
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 112537879) is 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cc(/C=N\n2c(=O)cn[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is TWAFQNGJNPSSBJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2,3)17-8-5-15(6-9-17)14-29-18-10-7-16(11-19(18)28-4)12-24-26-20(27)13-23-25-21(26)30/h5-13H,14H2,1-4H3,(H,25,30)/b24-12-.
What are the key properties of 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 424.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 112537879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).