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

C12H18N4O2S — CID 114242197

IUPACmethyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CN)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H18N4O2S/c1-18-11(17)9(6-13)19-12-15-14-10(7-2-3-7)16(12)8-4-5-8/h7-9H,2-6,13H2,1H3
InChIKeyUYWYQONOBLXFNW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.08
Rot. Bonds6

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

methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 114242197) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID114242197
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CN)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H18N4O2S/c1-18-11(17)9(6-13)19-12-15-14-10(7-2-3-7)16(12)8-4-5-8/h7-9H,2-6,13H2,1H3
InChIKeyUYWYQONOBLXFNW-UHFFFAOYSA-N
XLogP1.08
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
CID 79004760
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
(3R)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 51675581
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 40721404
3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
CID 114370067
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 40722490
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methylpropan-1-amine
CID 62579197
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopropanamine
CID 62577916

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 114242197) is methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)C(CN)Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is UYWYQONOBLXFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-18-11(17)9(6-13)19-12-15-14-10(7-2-3-7)16(12)8-4-5-8/h7-9H,2-6,13H2,1H3.
What are the key properties of methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 282.37 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 114242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).