methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate

C13H22N4O3S — CID 64705715

IUPACmethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C13H22N4O3S/c1-8(21-12-16-15-11(19)17(12)3)7-13(2,10(18)20-4)14-9-5-6-9/h8-9,14H,5-7H2,1-4H3,(H,15,19)
InChIKeyDTMREBVTHKJLNB-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.66
Rot. Bonds7

About methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate

methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate (PubChem CID 64705715) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
PubChem CID64705715
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1n[nH]c(=O)n1C)NC1CC1
InChIInChI=1S/C13H22N4O3S/c1-8(21-12-16-15-11(19)17(12)3)7-13(2,10(18)20-4)14-9-5-6-9/h8-9,14H,5-7H2,1-4H3,(H,15,19)
InChIKeyDTMREBVTHKJLNB-UHFFFAOYSA-N
XLogP0.66
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate (CID 64705715) is methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate is COC(=O)C(C)(CC(C)Sc1n[nH]c(=O)n1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The InChIKey is DTMREBVTHKJLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-8(21-12-16-15-11(19)17(12)3)7-13(2,10(18)20-4)14-9-5-6-9/h8-9,14H,5-7H2,1-4H3,(H,15,19).
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate has a molecular weight of 314.41 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate is sourced from PubChem (CID 64705715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).