methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate

C18H22N4O3 — CID 122135901

IUPACmethyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)N(c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C18H22N4O3/c1-25-18(24)17-19-13-21(20-17)12-16(23)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3
InChIKeyMNQGEOZFFAEJDH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.43
Rot. Bonds5

About methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 122135901) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
PubChem CID122135901
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)N(c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C18H22N4O3/c1-25-18(24)17-19-13-21(20-17)12-16(23)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3
InChIKeyMNQGEOZFFAEJDH-UHFFFAOYSA-N
XLogP2.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate (CID 122135901) is methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(=O)N(c2ccccc2)C2CCCCC2)n1.
What is the InChIKey of methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is MNQGEOZFFAEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-18(24)17-19-13-21(20-17)12-16(23)22(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3.
What are the key properties of methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 122135901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).