ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate

C13H16N6O3 — CID 10852033

IUPACethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(C)ccc1Nc1n[nH]nc1C(N)=O
InChIInChI=1S/C13H16N6O3/c1-3-22-13(21)16-9-6-7(2)4-5-8(9)15-12-10(11(14)20)17-19-18-12/h4-6H,3H2,1-2H3,(H2,14,20)(H,16,21)(H2,15,17,18,19)
InChIKeyXEFBOKSVBLLCNP-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.52
Rot. Bonds5

About ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate

ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate (PubChem CID 10852033) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate
PubChem CID10852033
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(C)ccc1Nc1n[nH]nc1C(N)=O
InChIInChI=1S/C13H16N6O3/c1-3-22-13(21)16-9-6-7(2)4-5-8(9)15-12-10(11(14)20)17-19-18-12/h4-6H,3H2,1-2H3,(H2,14,20)(H,16,21)(H2,15,17,18,19)
InChIKeyXEFBOKSVBLLCNP-UHFFFAOYSA-N
XLogP1.52
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate?
The IUPAC name of ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate (CID 10852033) is ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate is CCOC(=O)Nc1cc(C)ccc1Nc1n[nH]nc1C(N)=O.
What is the InChIKey of ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate?
The InChIKey is XEFBOKSVBLLCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-3-22-13(21)16-9-6-7(2)4-5-8(9)15-12-10(11(14)20)17-19-18-12/h4-6H,3H2,1-2H3,(H2,14,20)(H,16,21)(H2,15,17,18,19).
What are the key properties of ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate?
ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(5-carbamoyl-2H-triazol-4-yl)amino]-5-methylphenyl]carbamate is sourced from PubChem (CID 10852033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).