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

C14H22N4O2S — CID 63035182

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
SMILESCCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C14H22N4O2S/c1-2-15-11(13(19)20)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,2-8H2,1H3,(H,19,20)
InChIKeyYJQKERLKDFKIBT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.04
Rot. Bonds9

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

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid (PubChem CID 63035182) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
PubChem CID63035182
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
SMILESCCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C14H22N4O2S/c1-2-15-11(13(19)20)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,2-8H2,1H3,(H,19,20)
InChIKeyYJQKERLKDFKIBT-UHFFFAOYSA-N
XLogP2.04
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 43343270
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 9379178
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64619312
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid (CID 63035182) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid is CCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid?
The InChIKey is YJQKERLKDFKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-15-11(13(19)20)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,2-8H2,1H3,(H,19,20).
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid is sourced from PubChem (CID 63035182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).