2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

C21H24N4OS2 — CID 8644788

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1
InChIInChI=1S/C21H24N4OS2/c1-3-15-6-8-16(9-7-15)13-24(2)19(26)14-28-21-23-22-20(18-5-4-12-27-18)25(21)17-10-11-17/h4-9,12,17H,3,10-11,13-14H2,1-2H3
InChIKeyZXWAVIYMIHMXIL-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.65
Rot. Bonds8

About 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (PubChem CID 8644788) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
PubChem CID8644788
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1
InChIInChI=1S/C21H24N4OS2/c1-3-15-6-8-16(9-7-15)13-24(2)19(26)14-28-21-23-22-20(18-5-4-12-27-18)25(21)17-10-11-17/h4-9,12,17H,3,10-11,13-14H2,1-2H3
InChIKeyZXWAVIYMIHMXIL-UHFFFAOYSA-N
XLogP4.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (CID 8644788) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The InChIKey is ZXWAVIYMIHMXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-3-15-6-8-16(9-7-15)13-24(2)19(26)14-28-21-23-22-20(18-5-4-12-27-18)25(21)17-10-11-17/h4-9,12,17H,3,10-11,13-14H2,1-2H3.
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide has a molecular weight of 412.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8644788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).