tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate

C13H23N5O3 — CID 56807056

IUPACtert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate
SMILESCC(NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20)
InChIKeyRGGXDLFFMIKGTN-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.91
Rot. Bonds5

About tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate

tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate (PubChem CID 56807056) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate
PubChem CID56807056
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Nametert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate
SMILESCC(NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20)
InChIKeyRGGXDLFFMIKGTN-UHFFFAOYSA-N
XLogP0.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-{2-[3-(aminomethyl)-1H-1,2,4-triazol-1-yl]ethyl}carbamate
CID 177799649
methyl (1-methyl-2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethyl)carbamate
CID 91778668
3-ethoxy-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 118763733
2-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetic acid
CID 126666213
Ethyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
CID 126666233
Ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
CID 126666293
Ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-triazol-3-yl]acetate
CID 126666323
tert-butyl N-[(1S)-1-[2-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 168238837
tert-butyl N-[1-(1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)ethyl]carbamate;rubidium(1+)
CID 168917075
tert-butyl N-[1-[2-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 169731628
CID 174074726
CID 174074726
tert-butyl N-[2-(3-methyl-1,2,4-triazol-1-yl)ethyl]carbamate
CID 174909064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate (CID 56807056) is tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate is CC(NC(=O)NCCC(=O)OC(C)(C)C)c1nncn1C.
What is the InChIKey of tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate?
The InChIKey is RGGXDLFFMIKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9(11-17-15-8-18(11)5)16-12(20)14-7-6-10(19)21-13(2,3)4/h8-9H,6-7H2,1-5H3,(H2,14,16,20).
What are the key properties of tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate?
tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate has a molecular weight of 297.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 56807056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).