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

C13H18N4O3S — CID 43245003

IUPAC1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2nncn2C2CC2)C1
InChIInChI=1S/C13H18N4O3S/c18-11(16-5-1-2-9(6-16)12(19)20)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20)
InChIKeyVNJIQQJJRBTRBS-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.03
Rot. Bonds5

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

1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 43245003) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid
PubChem CID43245003
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2nncn2C2CC2)C1
InChIInChI=1S/C13H18N4O3S/c18-11(16-5-1-2-9(6-16)12(19)20)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20)
InChIKeyVNJIQQJJRBTRBS-UHFFFAOYSA-N
XLogP1.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid (CID 43245003) is 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CSc2nncn2C2CC2)C1.
What is the InChIKey of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is VNJIQQJJRBTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-11(16-5-1-2-9(6-16)12(19)20)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,1-7H2,(H,19,20).
What are the key properties of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid?
1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).