2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C21H25N5O2S — CID 645166

IUPAC2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccoc1C
InChIInChI=1S/C21H25N5O2S/c1-3-26-20(18-9-14-28-16(18)2)22-23-21(26)29-15-19(27)25-12-10-24(11-13-25)17-7-5-4-6-8-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyHVLHKVYQZXIGHA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.31
Rot. Bonds6

About 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 645166) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID645166
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccoc1C
InChIInChI=1S/C21H25N5O2S/c1-3-26-20(18-9-14-28-16(18)2)22-23-21(26)29-15-19(27)25-12-10-24(11-13-25)17-7-5-4-6-8-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyHVLHKVYQZXIGHA-UHFFFAOYSA-N
XLogP3.31
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 647651
N-Biphenyl-2-yl-2-[4-ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654233
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1040306
N-[4-(Dimethylamino)phenyl]-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1081731
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 1045572
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
4-{2-[4-(3-Methoxy-propyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-3,4-dihydro-1H-quinoxalin-2-one
CID 645123
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 645166) is 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is HVLHKVYQZXIGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-26-20(18-9-14-28-16(18)2)22-23-21(26)29-15-19(27)25-12-10-24(11-13-25)17-7-5-4-6-8-17/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 411.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 645166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).