4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C18H18N4O2S — CID 6898569

IUPAC4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-13-20-21-18(25)22(13)19-11-15-8-9-16(17(10-15)23-2)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b19-11+
InChIKeyGXMQVHBXYDODHC-YBFXNURJSA-N
MW354.44 g/mol
LogP3.72
Rot. Bonds6

About 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 6898569) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID6898569
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-13-20-21-18(25)22(13)19-11-15-8-9-16(17(10-15)23-2)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b19-11+
InChIKeyGXMQVHBXYDODHC-YBFXNURJSA-N
XLogP3.72
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 6898569) is 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GXMQVHBXYDODHC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-20-21-18(25)22(13)19-11-15-8-9-16(17(10-15)23-2)24-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,25)/b19-11+.
What are the key properties of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 354.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6898569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).