methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

C14H24N4O2S — CID 63921650

IUPACmethyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1nnc(C)n1C)(C(=O)OC)C1CC1
InChIInChI=1S/C14H24N4O2S/c1-5-8-15-14(11-6-7-11,12(19)20-4)9-21-13-17-16-10(2)18(13)3/h11,15H,5-9H2,1-4H3
InChIKeyWWGRMBBXBGIYMG-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.54
Rot. Bonds8

About methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (PubChem CID 63921650) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
PubChem CID63921650
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1nnc(C)n1C)(C(=O)OC)C1CC1
InChIInChI=1S/C14H24N4O2S/c1-5-8-15-14(11-6-7-11,12(19)20-4)9-21-13-17-16-10(2)18(13)3/h11,15H,5-9H2,1-4H3
InChIKeyWWGRMBBXBGIYMG-UHFFFAOYSA-N
XLogP1.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (CID 63921650) is methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is CCCNC(CSc1nnc(C)n1C)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The InChIKey is WWGRMBBXBGIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-8-15-14(11-6-7-11,12(19)20-4)9-21-13-17-16-10(2)18(13)3/h11,15H,5-9H2,1-4H3.
What are the key properties of methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate has a molecular weight of 312.44 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is sourced from PubChem (CID 63921650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).