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

C13H20N4O3S — CID 43469734

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-2-3-4-10(12(19)20)15-11(18)7-21-13-16-14-8-17(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyJCUIHLKINUKLFC-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.46
Rot. Bonds9

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

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43469734) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
PubChem CID43469734
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-2-3-4-10(12(19)20)15-11(18)7-21-13-16-14-8-17(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyJCUIHLKINUKLFC-UHFFFAOYSA-N
XLogP1.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132280
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132288
1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43170957
2-Cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43172532
2-Cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43172570
6-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
CID 43237209
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43237210
4-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241541
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241542
6-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
CID 43242310

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (CID 43469734) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is CCCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is JCUIHLKINUKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-3-4-10(12(19)20)15-11(18)7-21-13-16-14-8-17(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
2-[[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 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43469734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).