N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22N6OS — CID 2359310

IUPACN-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C25H22N6OS/c1-2-17-12-14-18(15-13-17)26-22(32)16-33-25-30-29-24(31(25)19-8-4-3-5-9-19)23-20-10-6-7-11-21(20)27-28-23/h3-15H,2,16H2,1H3,(H,26,32)(H,27,28)
InChIKeyDLBDDOFFQCSYHN-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.10
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2359310) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2359310
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC NameN-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C25H22N6OS/c1-2-17-12-14-18(15-13-17)26-22(32)16-33-25-30-29-24(31(25)19-8-4-3-5-9-19)23-20-10-6-7-11-21(20)27-28-23/h3-15H,2,16H2,1H3,(H,26,32)(H,27,28)
InChIKeyDLBDDOFFQCSYHN-UHFFFAOYSA-N
XLogP5.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2359310) is N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(-c3n[nH]c4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DLBDDOFFQCSYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-2-17-12-14-18(15-13-17)26-22(32)16-33-25-30-29-24(31(25)19-8-4-3-5-9-19)23-20-10-6-7-11-21(20)27-28-23/h3-15H,2,16H2,1H3,(H,26,32)(H,27,28).
What are the key properties of N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2359310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).