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

C15H18N4O2S — CID 110507673

IUPAC6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N\n2c(=S)[nH]nc(C(C)(C)C)c2=O)c1
InChIInChI=1S/C15H18N4O2S/c1-15(2,3)12-13(20)19(14(22)18-17-12)16-9-10-6-5-7-11(8-10)21-4/h5-9H,1-4H3,(H,18,22)/b16-9-
InChIKeyYSFJJEDGTOTIKA-SXGWCWSVSA-N
MW318.40 g/mol
LogP2.49
Rot. Bonds3

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

6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110507673) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110507673
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N\n2c(=S)[nH]nc(C(C)(C)C)c2=O)c1
InChIInChI=1S/C15H18N4O2S/c1-15(2,3)12-13(20)19(14(22)18-17-12)16-9-10-6-5-7-11(8-10)21-4/h5-9H,1-4H3,(H,18,22)/b16-9-
InChIKeyYSFJJEDGTOTIKA-SXGWCWSVSA-N
XLogP2.49
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866494
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318
6-tert-butyl-4-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507645
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
6-methyl-4-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340846
6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507563
6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6880483
6-tert-butyl-4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507581

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110507673) is 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cccc(/C=N\n2c(=S)[nH]nc(C(C)(C)C)c2=O)c1.
What is the InChIKey of 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is YSFJJEDGTOTIKA-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-15(2,3)12-13(20)19(14(22)18-17-12)16-9-10-6-5-7-11(8-10)21-4/h5-9H,1-4H3,(H,18,22)/b16-9-.
What are the key properties of 6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 318.40 g/mol, XLogP of 2.49, 3 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)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110507673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).