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

C14H15N5O3S — CID 6880483

IUPAC6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C/c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C14H15N5O3S/c1-14(2,3)11-12(20)18(13(23)17-16-11)15-8-9-6-4-5-7-10(9)19(21)22/h4-8H,1-3H3,(H,17,23)/b15-8+
InChIKeyVVMXPHXXBAMAKA-OVCLIPMQSA-N
MW333.37 g/mol
LogP2.39
Rot. Bonds3

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

6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6880483) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6880483
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1n[nH]c(=S)n(/N=C/c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C14H15N5O3S/c1-14(2,3)11-12(20)18(13(23)17-16-11)15-8-9-6-4-5-7-10(9)19(21)22/h4-8H,1-3H3,(H,17,23)/b15-8+
InChIKeyVVMXPHXXBAMAKA-OVCLIPMQSA-N
XLogP2.39
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507673
6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507663
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
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-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507563
3-tert-butyl-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411766
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6880483) is 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)c1n[nH]c(=S)n(/N=C/c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VVMXPHXXBAMAKA-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-14(2,3)11-12(20)18(13(23)17-16-11)15-8-9-6-4-5-7-10(9)19(21)22/h4-8H,1-3H3,(H,17,23)/b15-8+.
What are the key properties of 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 333.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6880483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).