methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate

C12H20N4O3 — CID 103107543

IUPACmethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
SMILESCCCC(C)NC(=O)C(C)n1cc(C(=O)OC)nn1
InChIInChI=1S/C12H20N4O3/c1-5-6-8(2)13-11(17)9(3)16-7-10(14-15-16)12(18)19-4/h7-9H,5-6H2,1-4H3,(H,13,17)
InChIKeyVVKJRYFZXHDUNB-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.93
Rot. Bonds6

About methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate

methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate (PubChem CID 103107543) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
PubChem CID103107543
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
SMILESCCCC(C)NC(=O)C(C)n1cc(C(=O)OC)nn1
InChIInChI=1S/C12H20N4O3/c1-5-6-8(2)13-11(17)9(3)16-7-10(14-15-16)12(18)19-4/h7-9H,5-6H2,1-4H3,(H,13,17)
InChIKeyVVKJRYFZXHDUNB-UHFFFAOYSA-N
XLogP0.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate 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

1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55134228
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-pentan-2-ylpropanamide
CID 81444584
methyl 1-[1-(cyclopropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103107694
methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
CID 103108011
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
CID 124562710
methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
CID 66213981
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane
CID 167590487
2-amino-3-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735197
methyl 6-(pentan-2-ylamino)pyridazine-3-carboxylate
CID 60792454

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate (CID 103107543) is methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate is CCCC(C)NC(=O)C(C)n1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate?
The InChIKey is VVKJRYFZXHDUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-6-8(2)13-11(17)9(3)16-7-10(14-15-16)12(18)19-4/h7-9H,5-6H2,1-4H3,(H,13,17).
What are the key properties of methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate?
methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 103107543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).