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

C14H22N4O2S — CID 63035363

IUPACmethyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
SMILESCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)OC
InChIInChI=1S/C14H22N4O2S/c1-15-11(13(19)20-2)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,3-8H2,1-2H3
InChIKeyKXURMVAXQPBKGV-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.73
Rot. Bonds8

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

methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate (PubChem CID 63035363) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
PubChem CID63035363
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Namemethyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
SMILESCNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)OC
InChIInChI=1S/C14H22N4O2S/c1-15-11(13(19)20-2)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,3-8H2,1-2H3
InChIKeyKXURMVAXQPBKGV-UHFFFAOYSA-N
XLogP1.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate with MolForge

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Related Compounds

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
CID 63035182
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 114242197
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
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-methylpropanamide
CID 17426824
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437
ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79004760
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The IUPAC name of methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate (CID 63035363) is methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate is CNC(CCSc1nnc(C2CC2)n1C1CC1)C(=O)OC.
What is the InChIKey of methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
The InChIKey is KXURMVAXQPBKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-15-11(13(19)20-2)7-8-21-14-17-16-12(9-3-4-9)18(14)10-5-6-10/h9-11,15H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate?
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate has a molecular weight of 310.42 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate is sourced from PubChem (CID 63035363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).