ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate

C12H15N7O3 — CID 112524242

IUPACethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2cnc(C)nc2)nn1
InChIInChI=1S/C12H15N7O3/c1-3-22-12(21)16-10-6-19(18-17-10)7-11(20)15-9-4-13-8(2)14-5-9/h4-6H,3,7H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyGXXFOGOEIWZMNA-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.58
Rot. Bonds5

About ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112524242) has the molecular formula C12H15N7O3 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112524242
Molecular FormulaC12H15N7O3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)Nc2cnc(C)nc2)nn1
InChIInChI=1S/C12H15N7O3/c1-3-22-12(21)16-10-6-19(18-17-10)7-11(20)15-9-4-13-8(2)14-5-9/h4-6H,3,7H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyGXXFOGOEIWZMNA-UHFFFAOYSA-N
XLogP0.58
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N-(2-methylpyrimidin-5-yl)acetamide
CID 112524244
2-[4-(methanesulfonamido)triazol-1-yl]-N-(2-methylpyrimidin-5-yl)acetamide
CID 112524243
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
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-(1H-benzimidazol-4-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523159
ethyl N-[1-[2-(4-aminopyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525063
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112530396
ethyl N-[1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112522549
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112524242) is ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)Nc2cnc(C)nc2)nn1.
What is the InChIKey of ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is GXXFOGOEIWZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O3/c1-3-22-12(21)16-10-6-19(18-17-10)7-11(20)15-9-4-13-8(2)14-5-9/h4-6H,3,7H2,1-2H3,(H,15,20)(H,16,21).
What are the key properties of ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 305.30 g/mol, XLogP of 0.58, 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-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112524242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).