3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H16N4OS — CID 110519126

IUPAC3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccccc1COc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-13-19-20-17(23)21(13)18-11-14-7-5-6-8-15(14)12-22-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,20,23)/b18-11-
InChIKeyRKNBBSQMSQWNNT-WQRHYEAKSA-N
MW324.41 g/mol
LogP3.71
Rot. Bonds5

About 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519126) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519126
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1ccccc1COc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-13-19-20-17(23)21(13)18-11-14-7-5-6-8-15(14)12-22-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,20,23)/b18-11-
InChIKeyRKNBBSQMSQWNNT-WQRHYEAKSA-N
XLogP3.71
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507703
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247
4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5452095
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672189

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519126) is 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1ccccc1COc1ccccc1.
What is the InChIKey of 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RKNBBSQMSQWNNT-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13-19-20-17(23)21(13)18-11-14-7-5-6-8-15(14)12-22-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,20,23)/b18-11-.
What are the key properties of 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 324.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).