methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

C14H18N4O4S — CID 9343017

IUPACmethyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C14H18N4O4S/c1-18-13(10-5-4-8-22-10)16-17-14(18)23-9-11(19)15-7-3-6-12(20)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)
InChIKeyXTQLNTDYMYXHES-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.24
Rot. Bonds8

About methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate

methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 9343017) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
PubChem CID9343017
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C14H18N4O4S/c1-18-13(10-5-4-8-22-10)16-17-14(18)23-9-11(19)15-7-3-6-12(20)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)
InChIKeyXTQLNTDYMYXHES-UHFFFAOYSA-N
XLogP1.24
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate with MolForge

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516527
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27929330
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
(2R)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 9343130
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 9343330
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16516490
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7416445
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 51287606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (CID 9343017) is methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The InChIKey is XTQLNTDYMYXHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-18-13(10-5-4-8-22-10)16-17-14(18)23-9-11(19)15-7-3-6-12(20)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19).
What are the key properties of methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 338.39 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 9343017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).