4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C21H18N6OS — CID 6868524

IUPAC4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C21H18N6OS/c1-28-19-12-6-5-10-16(19)11-7-13-22-27-20(25-26-21(27)29)18-14-17(23-24-18)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24)(H,26,29)/b11-7+,22-13+
InChIKeyRTOMJQZDJGEQAE-AIDHTSIMSA-N
MW402.48 g/mol
LogP4.55
Rot. Bonds6

About 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6868524) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6868524
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C21H18N6OS/c1-28-19-12-6-5-10-16(19)11-7-13-22-27-20(25-26-21(27)29)18-14-17(23-24-18)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24)(H,26,29)/b11-7+,22-13+
InChIKeyRTOMJQZDJGEQAE-AIDHTSIMSA-N
XLogP4.55
TPSA83.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
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)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6868524) is 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RTOMJQZDJGEQAE-AIDHTSIMSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-28-19-12-6-5-10-16(19)11-7-13-22-27-20(25-26-21(27)29)18-14-17(23-24-18)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24)(H,26,29)/b11-7+,22-13+.
What are the key properties of 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 402.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6868524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).