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

C16H25N5O3S — CID 42200963

IUPACmethyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C16H25N5O3S/c1-24-14(23)5-4-8-17-13(22)11-25-16-19-18-15(20-9-2-3-10-20)21(16)12-6-7-12/h12H,2-11H2,1H3,(H,17,22)
InChIKeyRSHCSTYYAZFCRC-UHFFFAOYSA-N
MW367.48 g/mol
LogP1.37
Rot. Bonds9

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

methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 42200963) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID42200963
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Namemethyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C16H25N5O3S/c1-24-14(23)5-4-8-17-13(22)11-25-16-19-18-15(20-9-2-3-10-20)21(16)12-6-7-12/h12H,2-11H2,1H3,(H,17,22)
InChIKeyRSHCSTYYAZFCRC-UHFFFAOYSA-N
XLogP1.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 51.37
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-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 42200963) is methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is RSHCSTYYAZFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-24-14(23)5-4-8-17-13(22)11-25-16-19-18-15(20-9-2-3-10-20)21(16)12-6-7-12/h12H,2-11H2,1H3,(H,17,22).
What are the key properties of methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 367.48 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 42200963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).