N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H26N4O2S — CID 650245

IUPACN-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-14(16-9-7-6-8-10-16)25-19(17-11-12-27-15(17)2)23-24-20(25)28-13-18(26)22-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)
InChIKeyMHPWESYABSUTNU-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.46
Rot. Bonds6

About N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650245) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650245
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1C(C)c1ccccc1
InChIInChI=1S/C21H26N4O2S/c1-14(16-9-7-6-8-10-16)25-19(17-11-12-27-15(17)2)23-24-20(25)28-13-18(26)22-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)
InChIKeyMHPWESYABSUTNU-UHFFFAOYSA-N
XLogP4.46
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
N-cyclohexyl-2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6500235
2-(5-Benzyl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopentyl-acetamide
CID 646976
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-(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-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 645166
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
1-(4-Methoxy-phenyl)-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645647

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650245) is N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1C(C)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MHPWESYABSUTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(16-9-7-6-8-10-16)25-19(17-11-12-27-15(17)2)23-24-20(25)28-13-18(26)22-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26).
What are the key properties of N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).