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

C20H18N4O2S — CID 9243948

IUPAC3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccccc1/C=N\n1c(Cc2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C20H18N4O2S/c1-3-12-26-18-7-5-4-6-16(18)14-21-24-19(22-23-20(24)27)13-15-8-10-17(25-2)11-9-15/h1,4-11,14H,12-13H2,2H3,(H,23,27)/b21-14-
InChIKeyODNINBYDZKHYMM-STZFKDTASA-N
MW378.46 g/mol
LogP3.43
Rot. Bonds7

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

3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9243948) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9243948
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccccc1/C=N\n1c(Cc2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C20H18N4O2S/c1-3-12-26-18-7-5-4-6-16(18)14-21-24-19(22-23-20(24)27)13-15-8-10-17(25-2)11-9-15/h1,4-11,14H,12-13H2,2H3,(H,23,27)/b21-14-
InChIKeyODNINBYDZKHYMM-STZFKDTASA-N
XLogP3.43
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.43
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

3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465522
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243871
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243661

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9243948) is 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is C#CCOc1ccccc1/C=N\n1c(Cc2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ODNINBYDZKHYMM-STZFKDTASA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-12-26-18-7-5-4-6-16(18)14-21-24-19(22-23-20(24)27)13-15-8-10-17(25-2)11-9-15/h1,4-11,14H,12-13H2,2H3,(H,23,27)/b21-14-.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 378.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9243948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).