tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate

C22H26N4O4S — CID 71005759

IUPACtert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
SMILESCCCC(Sc1nnc(-c2ccoc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-5-9-17(19(27)23-16-10-7-6-8-11-16)31-20-25-24-18(15-12-13-29-14-15)26(20)21(28)30-22(2,3)4/h6-8,10-14,17H,5,9H2,1-4H3,(H,23,27)
InChIKeyDULIXQVEDPNFOC-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate

tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate (PubChem CID 71005759) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
PubChem CID71005759
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nametert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
SMILESCCCC(Sc1nnc(-c2ccoc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-5-9-17(19(27)23-16-10-7-6-8-11-16)31-20-25-24-18(15-12-13-29-14-15)26(20)21(28)30-22(2,3)4/h6-8,10-14,17H,5,9H2,1-4H3,(H,23,27)
InChIKeyDULIXQVEDPNFOC-UHFFFAOYSA-N
XLogP5.22
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
CID 123967741
tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate
CID 89182757
tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate
CID 90366604
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-phenylpropanamide;tert-butyl 3-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-5-phenyl-1,2,4-triazole-4-carboxylate;tert-butyl 3-(2-anilino-1-fluoro-2-oxoethyl)sulfanyl-5-phenyl-1,2,4-triazole-4-carboxylate;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-phenyl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoro-N-phenylacetamide;2-[[4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;N-phenyl-2-[[5-phenyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 161246595
2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005958
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 16575604
2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 90366730
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide
CID 71006086
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
CID 71005956
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate (CID 71005759) is tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate is CCCC(Sc1nnc(-c2ccoc2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?
The InChIKey is DULIXQVEDPNFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-5-9-17(19(27)23-16-10-7-6-8-11-16)31-20-25-24-18(15-12-13-29-14-15)26(20)21(28)30-22(2,3)4/h6-8,10-14,17H,5,9H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate?
tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 71005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).