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

C13H18N4O3S — CID 43351018

IUPAC1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1nncn1C1CC1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H18N4O3S/c18-10(15-13(11(19)20)5-1-2-6-13)7-21-12-16-14-8-17(12)9-3-4-9/h8-9H,1-7H2,(H,15,18)(H,19,20)
InChIKeyUOLJQSGEEXMUAI-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.22
Rot. Bonds6

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

1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43351018) 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]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43351018
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1nncn1C1CC1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H18N4O3S/c18-10(15-13(11(19)20)5-1-2-6-13)7-21-12-16-14-8-17(12)9-3-4-9/h8-9H,1-7H2,(H,15,18)(H,19,20)
InChIKeyUOLJQSGEEXMUAI-UHFFFAOYSA-N
XLogP1.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
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]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 43351018) is 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is O=C(CSc1nncn1C1CC1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is UOLJQSGEEXMUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-10(15-13(11(19)20)5-1-2-6-13)7-21-12-16-14-8-17(12)9-3-4-9/h8-9H,1-7H2,(H,15,18)(H,19,20).
What are the key properties of 1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
1-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 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]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).