ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate

C11H13N7O3 — CID 112524316

IUPACethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2ccncn2)nn1
InChIInChI=1S/C11H13N7O3/c1-2-21-11(20)15-9-5-18(17-16-9)6-10(19)14-8-3-4-12-7-13-8/h3-5,7H,2,6H2,1H3,(H,15,20)(H,12,13,14,19)
InChIKeyAQJSVVCDKROAMZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.28
Rot. Bonds5

About ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate (PubChem CID 112524316) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
PubChem CID112524316
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2ccncn2)nn1
InChIInChI=1S/C11H13N7O3/c1-2-21-11(20)15-9-5-18(17-16-9)6-10(19)14-8-3-4-12-7-13-8/h3-5,7H,2,6H2,1H3,(H,15,20)(H,12,13,14,19)
InChIKeyAQJSVVCDKROAMZ-UHFFFAOYSA-N
XLogP0.28
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
ethyl N-[1-[2-(1H-benzimidazol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523159
ethyl N-[1-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112528965
ethyl N-[1-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112525597
ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112522549
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112530396
ethyl N-[1-[2-(4-aminopyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525063
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038
ethyl N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527924
ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate (CID 112524316) is ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)Nc2ccncn2)nn1.
What is the InChIKey of ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
The InChIKey is AQJSVVCDKROAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O3/c1-2-21-11(20)15-9-5-18(17-16-9)6-10(19)14-8-3-4-12-7-13-8/h3-5,7H,2,6H2,1H3,(H,15,20)(H,12,13,14,19).
What are the key properties of ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112524316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).