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

C21H26N4O3S — CID 649655

IUPACN-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C
InChIInChI=1S/C21H26N4O3S/c1-6-27-17-10-8-7-9-16(17)25-19(15-11-12-28-14(15)2)23-24-20(25)29-13-18(26)22-21(3,4)5/h7-12H,6,13H2,1-5H3,(H,22,26)
InChIKeyCCOVQMBWQASVQG-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.24
Rot. Bonds7

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

N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 649655) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID649655
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C
InChIInChI=1S/C21H26N4O3S/c1-6-27-17-10-8-7-9-16(17)25-19(15-11-12-28-14(15)2)23-24-20(25)29-13-18(26)22-21(3,4)5/h7-12H,6,13H2,1-5H3,(H,22,26)
InChIKeyCCOVQMBWQASVQG-UHFFFAOYSA-N
XLogP4.24
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
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-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 855326
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
N-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea
CID 990336
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
2-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 3214961
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 649655) is N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C.
What is the InChIKey of N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CCOVQMBWQASVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-6-27-17-10-8-7-9-16(17)25-19(15-11-12-28-14(15)2)23-24-20(25)29-13-18(26)22-21(3,4)5/h7-12H,6,13H2,1-5H3,(H,22,26).
What are the key properties of N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 649655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).