6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid

C13H20N4O3S — CID 43242310

IUPAC6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O3S/c18-11(14-7-3-1-2-4-12(19)20)8-21-13-16-15-9-17(13)10-5-6-10/h9-10H,1-8H2,(H,14,18)(H,19,20)
InChIKeyPSVOXBZATMGQSM-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.47
Rot. Bonds10

About 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43242310) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
PubChem CID43242310
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O3S/c18-11(14-7-3-1-2-4-12(19)20)8-21-13-16-15-9-17(13)10-5-6-10/h9-10H,1-8H2,(H,14,18)(H,19,20)
InChIKeyPSVOXBZATMGQSM-UHFFFAOYSA-N
XLogP1.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (CID 43242310) is 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is PSVOXBZATMGQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-11(14-7-3-1-2-4-12(19)20)8-21-13-16-15-9-17(13)10-5-6-10/h9-10H,1-8H2,(H,14,18)(H,19,20).
What are the key properties of 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43242310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).