2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C20H23ClN4O2S — CID 23831164

IUPAC2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)C(C)C
InChIInChI=1S/C20H23ClN4O2S/c1-13(2)24(14(3)4)18(26)12-28-20-23-22-19(17-10-7-11-27-17)25(20)16-9-6-5-8-15(16)21/h5-11,13-14H,12H2,1-4H3
InChIKeyZHWPXAVZVGAUBI-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.92
Rot. Bonds7

About 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 23831164) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID23831164
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)C(C)C
InChIInChI=1S/C20H23ClN4O2S/c1-13(2)24(14(3)4)18(26)12-28-20-23-22-19(17-10-7-11-27-17)25(20)16-9-6-5-8-15(16)21/h5-11,13-14H,12H2,1-4H3
InChIKeyZHWPXAVZVGAUBI-UHFFFAOYSA-N
XLogP4.92
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23887366
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23943457
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23859563
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2823985
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7207320
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23831171
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7273369
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7417082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 23831164) is 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ZHWPXAVZVGAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13(2)24(14(3)4)18(26)12-28-20-23-22-19(17-10-7-11-27-17)25(20)16-9-6-5-8-15(16)21/h5-11,13-14H,12H2,1-4H3.
What are the key properties of 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 418.95 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 23831164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).