methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate

C13H16N4O3 — CID 118516808

IUPACmethyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate
SMILESCOC(=O)C1=CN(CCNC(=O)c2ccccc2)NN1
InChIInChI=1S/C13H16N4O3/c1-20-13(19)11-9-17(16-15-11)8-7-14-12(18)10-5-3-2-4-6-10/h2-6,9,15-16H,7-8H2,1H3,(H,14,18)
InChIKeyMTRODTXVIOFGEV-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.24
Rot. Bonds5

About methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate

methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate (PubChem CID 118516808) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate
PubChem CID118516808
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate
SMILESCOC(=O)C1=CN(CCNC(=O)c2ccccc2)NN1
InChIInChI=1S/C13H16N4O3/c1-20-13(19)11-9-17(16-15-11)8-7-14-12(18)10-5-3-2-4-6-10/h2-6,9,15-16H,7-8H2,1H3,(H,14,18)
InChIKeyMTRODTXVIOFGEV-UHFFFAOYSA-N
XLogP-0.24
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate?
The IUPAC name of methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate (CID 118516808) is methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate is COC(=O)C1=CN(CCNC(=O)c2ccccc2)NN1.
What is the InChIKey of methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate?
The InChIKey is MTRODTXVIOFGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-13(19)11-9-17(16-15-11)8-7-14-12(18)10-5-3-2-4-6-10/h2-6,9,15-16H,7-8H2,1H3,(H,14,18).
What are the key properties of methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate?
methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate has a molecular weight of 276.30 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzamidoethyl)-1,2-dihydrotriazole-5-carboxylate is sourced from PubChem (CID 118516808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).