ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

C19H20N4O3 — CID 118721220

IUPACethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H20N4O3/c1-4-26-19(24)21-16-10-5-13(2)11-17(16)23-12-20-18(22-23)14-6-8-15(25-3)9-7-14/h5-12H,4H2,1-3H3,(H,21,24)
InChIKeyMWVWIZCNFLNNQU-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.82
Rot. Bonds5

About ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (PubChem CID 118721220) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
PubChem CID118721220
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Nameethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H20N4O3/c1-4-26-19(24)21-16-10-5-13(2)11-17(16)23-12-20-18(22-23)14-6-8-15(25-3)9-7-14/h5-12H,4H2,1-3H3,(H,21,24)
InChIKeyMWVWIZCNFLNNQU-UHFFFAOYSA-N
XLogP3.82
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (CID 118721220) is ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is CCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The InChIKey is MWVWIZCNFLNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-26-19(24)21-16-10-5-13(2)11-17(16)23-12-20-18(22-23)14-6-8-15(25-3)9-7-14/h5-12H,4H2,1-3H3,(H,21,24).
What are the key properties of ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 118721220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).