ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

C12H20N6O3 — CID 112530396

IUPACethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C12H20N6O3/c1-3-21-12(20)13-10-8-18(15-14-10)9-11(19)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3,(H,13,20)
InChIKeyPYHBQAPNHLBCOD-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.38
Rot. Bonds4

About ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112530396) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112530396
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Nameethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C12H20N6O3/c1-3-21-12(20)13-10-8-18(15-14-10)9-11(19)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3,(H,13,20)
InChIKeyPYHBQAPNHLBCOD-UHFFFAOYSA-N
XLogP-0.38
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]propanamide
CID 112530400
ethyl N-[1-[2-(4-aminopyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525063
N-[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]propanamide
CID 112530434
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158
ethyl N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527924
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
ethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526673
N-[1-[2-(azepan-1-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112530504
ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523760

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112530396) is ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)N2CCN(C)CC2)nn1.
What is the InChIKey of ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is PYHBQAPNHLBCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-3-21-12(20)13-10-8-18(15-14-10)9-11(19)17-6-4-16(2)5-7-17/h8H,3-7,9H2,1-2H3,(H,13,20).
What are the key properties of ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 296.33 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112530396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).