4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C21H20N4O2S — CID 9408888

IUPAC4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C21H20N4O2S/c1-4-12-27-18-11-8-16(13-19(18)26-5-2)14-22-25-20(23-24-21(25)28)17-9-6-15(3)7-10-17/h1,6-11,13-14H,5,12H2,2-3H3,(H,24,28)/b22-14-
InChIKeyNXTQUUZLBJPLRV-HMAPJEAMSA-N
MW392.48 g/mol
LogP4.21
Rot. Bonds7

About 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 9408888) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID9408888
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C21H20N4O2S/c1-4-12-27-18-11-8-16(13-19(18)26-5-2)14-22-25-20(23-24-21(25)28)17-9-6-15(3)7-10-17/h1,6-11,13-14H,5,12H2,2-3H3,(H,24,28)/b22-14-
InChIKeyNXTQUUZLBJPLRV-HMAPJEAMSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126065855
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126064780
4-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126060405
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 9183680
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 9408888) is 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is C#CCOc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NXTQUUZLBJPLRV-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-12-27-18-11-8-16(13-19(18)26-5-2)14-22-25-20(23-24-21(25)28)17-9-6-15(3)7-10-17/h1,6-11,13-14H,5,12H2,2-3H3,(H,24,28)/b22-14-.
What are the key properties of 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 392.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).