2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C23H30N4OS2 — CID 4026432

IUPAC2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1)C(C)C
InChIInChI=1S/C23H30N4OS2/c1-17(2)27(18(3)4)22(28)16-30-23-25-24-21(15-20-11-8-14-29-20)26(23)13-12-19-9-6-5-7-10-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3
InChIKeyWDLPTBFTVYURKR-UHFFFAOYSA-N
MW442.65 g/mol
LogP4.91
Rot. Bonds10

About 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 4026432) has the molecular formula C23H30N4OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID4026432
Molecular FormulaC23H30N4OS2
Molecular Weight442.65 g/mol
Exact Mass442.19
IUPAC Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1)C(C)C
InChIInChI=1S/C23H30N4OS2/c1-17(2)27(18(3)4)22(28)16-30-23-25-24-21(15-20-11-8-14-29-20)26(23)13-12-19-9-6-5-7-10-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3
InChIKeyWDLPTBFTVYURKR-UHFFFAOYSA-N
XLogP4.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 4026432) is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(Cc2cccs2)n1CCc1ccccc1)C(C)C.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is WDLPTBFTVYURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2/c1-17(2)27(18(3)4)22(28)16-30-23-25-24-21(15-20-11-8-14-29-20)26(23)13-12-19-9-6-5-7-10-19/h5-11,14,17-18H,12-13,15-16H2,1-4H3.
What are the key properties of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 442.65 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 4026432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).