6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C18H16N6O3S — CID 9257317

IUPAC6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H16N6O3S/c1-12-17(25)23(18(28)21-20-12)19-11-13-8-9-15(16(10-13)24(26)27)22(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,28)/b19-11-
InChIKeyHNWFDOMXCASLFJ-ODLFYWEKSA-N
MW396.43 g/mol
LogP3.17
Rot. Bonds5

About 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 9257317) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID9257317
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H16N6O3S/c1-12-17(25)23(18(28)21-20-12)19-11-13-8-9-15(16(10-13)24(26)27)22(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,28)/b19-11-
InChIKeyHNWFDOMXCASLFJ-ODLFYWEKSA-N
XLogP3.17
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
6-methyl-4-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340846
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
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 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 9257317) is 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is HNWFDOMXCASLFJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-12-17(25)23(18(28)21-20-12)19-11-13-8-9-15(16(10-13)24(26)27)22(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,28)/b19-11-.
What are the key properties of 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 396.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(Z)-[4-(N-methylanilino)-3-nitrophenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 9257317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).