tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate

C11H18N4O3 — CID 165463980

IUPACtert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)c1ncn(C)n1
InChIInChI=1S/C11H18N4O3/c1-7(13-10(17)18-11(2,3)4)8(16)9-12-6-15(5)14-9/h6-7H,1-5H3,(H,13,17)
InChIKeySUCCSCNJBPSBDC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.91
Rot. Bonds3

About tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 165463980) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID165463980
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)c1ncn(C)n1
InChIInChI=1S/C11H18N4O3/c1-7(13-10(17)18-11(2,3)4)8(16)9-12-6-15(5)14-9/h6-7H,1-5H3,(H,13,17)
InChIKeySUCCSCNJBPSBDC-UHFFFAOYSA-N
XLogP0.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate 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

tert-butyl N-[(2R)-1-(5-methylfuran-3-yl)-1-oxopropan-2-yl]carbamate
CID 165465733
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
tert-butyl N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 98041920
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 165464711
tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468162
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468160
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate (CID 165463980) is tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)c1ncn(C)n1.
What is the InChIKey of tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SUCCSCNJBPSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(13-10(17)18-11(2,3)4)8(16)9-12-6-15(5)14-9/h6-7H,1-5H3,(H,13,17).
What are the key properties of tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 254.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165463980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).