methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate

C12H20N4O2S — CID 64709876

IUPACmethyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncn[nH]1)NC1CC1
InChIInChI=1S/C12H20N4O2S/c1-8(19-11-13-7-14-16-11)6-12(2,10(17)18-3)15-9-4-5-9/h7-9,15H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyJGRZBFLJEZREOD-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.36
Rot. Bonds7

About methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate

methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate (PubChem CID 64709876) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
PubChem CID64709876
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1ncn[nH]1)NC1CC1
InChIInChI=1S/C12H20N4O2S/c1-8(19-11-13-7-14-16-11)6-12(2,10(17)18-3)15-9-4-5-9/h7-9,15H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyJGRZBFLJEZREOD-UHFFFAOYSA-N
XLogP1.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)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-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate (CID 64709876) is methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate is COC(=O)C(C)(CC(C)Sc1ncn[nH]1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate?
The InChIKey is JGRZBFLJEZREOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8(19-11-13-7-14-16-11)6-12(2,10(17)18-3)15-9-4-5-9/h7-9,15H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate?
methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate has a molecular weight of 284.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate is sourced from PubChem (CID 64709876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).