4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C11H16N4O3S — CID 43245004

IUPAC4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(12-5-1-2-10(17)18)6-19-11-14-13-7-15(11)8-3-4-8/h7-8H,1-6H2,(H,12,16)(H,17,18)
InChIKeyMSPALBLOIQOPTG-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.69
Rot. Bonds8

About 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43245004) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43245004
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C11H16N4O3S/c16-9(12-5-1-2-10(17)18)6-19-11-14-13-7-15(11)8-3-4-8/h7-8H,1-6H2,(H,12,16)(H,17,18)
InChIKeyMSPALBLOIQOPTG-UHFFFAOYSA-N
XLogP0.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352483
(2S)-N-cyclopropyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675680
(2R)-N-cyclopropyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675681
(2R)-N-cyclopropyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9379464
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 24671774
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 35730986
Ethyl 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 37256904
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 41306405
Methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 41306863
Ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 42123742
Methyl 3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 42124426
Methyl 4-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 42200963

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43245004) is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is MSPALBLOIQOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c16-9(12-5-1-2-10(17)18)6-19-11-14-13-7-15(11)8-3-4-8/h7-8H,1-6H2,(H,12,16)(H,17,18).
What are the key properties of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43245004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).