3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C11H20N4O2S — CID 114228909

IUPAC3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCOC(C)(C)C(N)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-11(2,17-3)8(12)6-18-10-14-13-9(16)15(10)7-4-5-7/h7-8H,4-6,12H2,1-3H3,(H,13,16)
InChIKeySVUHGUDBCBSUCO-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.75
Rot. Bonds6

About 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 114228909) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID114228909
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCOC(C)(C)C(N)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4O2S/c1-11(2,17-3)8(12)6-18-10-14-13-9(16)15(10)7-4-5-7/h7-8H,4-6,12H2,1-3H3,(H,13,16)
InChIKeySVUHGUDBCBSUCO-UHFFFAOYSA-N
XLogP0.75
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
CID 65251417
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62884515
4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992459
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
CID 103371445
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
CID 62884163

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 114228909) is 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is COC(C)(C)C(N)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is SVUHGUDBCBSUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-11(2,17-3)8(12)6-18-10-14-13-9(16)15(10)7-4-5-7/h7-8H,4-6,12H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114228909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).