4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C23H22N6O2S — CID 6860718

IUPAC4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1OCc1ccccc1
InChIInChI=1S/C23H22N6O2S/c1-30-19-11-10-16(12-20(19)31-14-15-6-3-2-4-7-15)13-24-29-22(27-28-23(29)32)21-17-8-5-9-18(17)25-26-21/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,25,26)(H,28,32)/b24-13+
InChIKeyPPKYZLOWFBIQIT-ZMOGYAJESA-N
MW446.54 g/mol
LogP4.29
Rot. Bonds7

About 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860718) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6860718
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1OCc1ccccc1
InChIInChI=1S/C23H22N6O2S/c1-30-19-11-10-16(12-20(19)31-14-15-6-3-2-4-7-15)13-24-29-22(27-28-23(29)32)21-17-8-5-9-18(17)25-26-21/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,25,26)(H,28,32)/b24-13+
InChIKeyPPKYZLOWFBIQIT-ZMOGYAJESA-N
XLogP4.29
TPSA93.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6860718) is 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)cc1OCc1ccccc1.
What is the InChIKey of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PPKYZLOWFBIQIT-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-30-19-11-10-16(12-20(19)31-14-15-6-3-2-4-7-15)13-24-29-22(27-28-23(29)32)21-17-8-5-9-18(17)25-26-21/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,25,26)(H,28,32)/b24-13+.
What are the key properties of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 446.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).