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

C12H14N4O2S — CID 6211294

IUPAC4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOCc1cc(/C=N\n2cn[nH]c2=S)ccc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-7-10-5-9(3-4-11(10)18-2)6-14-16-8-13-15-12(16)19/h3-6,8H,7H2,1-2H3,(H,15,19)/b14-6-
InChIKeyAYJAVSXELHNXCV-NSIKDUERSA-N
MW278.34 g/mol
LogP1.98
Rot. Bonds5

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

4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6211294) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6211294
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOCc1cc(/C=N\n2cn[nH]c2=S)ccc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-7-10-5-9(3-4-11(10)18-2)6-14-16-8-13-15-12(16)19/h3-6,8H,7H2,1-2H3,(H,15,19)/b14-6-
InChIKeyAYJAVSXELHNXCV-NSIKDUERSA-N
XLogP1.98
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.98
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

4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5450791
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 40874425

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6211294) is 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COCc1cc(/C=N\n2cn[nH]c2=S)ccc1OC.
What is the InChIKey of 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AYJAVSXELHNXCV-NSIKDUERSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-7-10-5-9(3-4-11(10)18-2)6-14-16-8-13-15-12(16)19/h3-6,8H,7H2,1-2H3,(H,15,19)/b14-6-.
What are the key properties of 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).