3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide

C24H26N6OS — CID 56578122

IUPAC3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C24H26N6OS/c1-3-17-10-12-18(13-11-17)22-20(16-30(28-22)19-8-6-5-7-9-19)23(31)25-15-14-21-26-27-24(32)29(21)4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,31)(H,27,32)
InChIKeyQIBLEJGMIQDFRE-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.35
Rot. Bonds8

About 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide

3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 56578122) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID56578122
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C24H26N6OS/c1-3-17-10-12-18(13-11-17)22-20(16-30(28-22)19-8-6-5-7-9-19)23(31)25-15-14-21-26-27-24(32)29(21)4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,31)(H,27,32)
InChIKeyQIBLEJGMIQDFRE-UHFFFAOYSA-N
XLogP4.35
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide (CID 56578122) is 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide is CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2n[nH]c(=S)n2CC)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is QIBLEJGMIQDFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-3-17-10-12-18(13-11-17)22-20(16-30(28-22)19-8-6-5-7-9-19)23(31)25-15-14-21-26-27-24(32)29(21)4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,31)(H,27,32).
What are the key properties of 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide?
3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 56578122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).