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

C15H18N4O3S — CID 9345253

IUPACmethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C15H18N4O3S/c1-22-14(21)8-5-9-16-13(20)10-23-15-18-17-11-19(15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,20)
InChIKeyHWPDHUDFDNFEBV-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.43
Rot. Bonds8

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

methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 9345253) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID9345253
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Namemethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C15H18N4O3S/c1-22-14(21)8-5-9-16-13(20)10-23-15-18-17-11-19(15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,20)
InChIKeyHWPDHUDFDNFEBV-UHFFFAOYSA-N
XLogP1.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35989721
N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 87006931
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
methyl 4-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 9343017
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 9345253) is methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is HWPDHUDFDNFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-22-14(21)8-5-9-16-13(20)10-23-15-18-17-11-19(15)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,20).
What are the key properties of methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 334.40 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 9345253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).