3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

C10H15N3O3S — CID 55180334

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-2-7(5-8(14)15)17-10-12-11-9(16)13(10)6-3-4-6/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15)
InChIKeyNKHDPNVOJWMQHE-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.25
Rot. Bonds6

About 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 55180334) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID55180334
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-2-7(5-8(14)15)17-10-12-11-9(16)13(10)6-3-4-6/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15)
InChIKeyNKHDPNVOJWMQHE-UHFFFAOYSA-N
XLogP1.25
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 55180334) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCC(CC(=O)O)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is NKHDPNVOJWMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-7(5-8(14)15)17-10-12-11-9(16)13(10)6-3-4-6/h6-7H,2-5H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 55180334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).