3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid

C13H19N3O3S — CID 63099437

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
SMILESCCOC(CSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-2-19-10(12(17)18)7-20-13-15-14-11(8-3-4-8)16(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyHBYPZWDVELSAGT-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.07
Rot. Bonds8

About 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid (PubChem CID 63099437) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
PubChem CID63099437
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
SMILESCCOC(CSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-2-19-10(12(17)18)7-20-13-15-14-11(8-3-4-8)16(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyHBYPZWDVELSAGT-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
CID 63035182
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64619892
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79004760
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-amine
CID 64620089
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 43343270
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid (CID 63099437) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid is CCOC(CSc1nnc(C2CC2)n1C1CC1)C(=O)O.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid?
The InChIKey is HBYPZWDVELSAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-2-19-10(12(17)18)7-20-13-15-14-11(8-3-4-8)16(13)9-5-6-9/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 63099437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).