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

C13H20N4O2S — CID 63035364

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
SMILESCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O2S/c1-14-10(12(18)19)6-7-20-13-16-15-11(8-2-3-8)17(13)9-4-5-9/h8-10,14H,2-7H2,1H3,(H,18,19)
InChIKeyZGKXLBVDPMNIMO-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.65
Rot. Bonds8

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

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid (PubChem CID 63035364) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
PubChem CID63035364
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
SMILESCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O2S/c1-14-10(12(18)19)6-7-20-13-16-15-11(8-2-3-8)17(13)9-4-5-9/h8-10,14H,2-7H2,1H3,(H,18,19)
InChIKeyZGKXLBVDPMNIMO-UHFFFAOYSA-N
XLogP1.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.65
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-(ethylamino)butanoic acid
CID 63035182
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9026327
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64741336
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-(methylamino)butanoic acid?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid (CID 63035364) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid is CNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)O.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid?
The InChIKey is ZGKXLBVDPMNIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-14-10(12(18)19)6-7-20-13-16-15-11(8-2-3-8)17(13)9-4-5-9/h8-10,14H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid has a molecular weight of 296.40 g/mol, XLogP of 1.65, 8 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-(methylamino)butanoic acid is sourced from PubChem (CID 63035364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).