N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C21H21ClN4O2 — CID 134789292

IUPACN-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccccc1-c1nnc2n1C(C(=O)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H21ClN4O2/c1-28-18-5-3-2-4-16(18)20-25-24-19-11-10-17(26(19)20)21(27)23-13-12-14-6-8-15(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27)
InChIKeyORQCWSNPLIIYDO-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.45
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134789292) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134789292
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccccc1-c1nnc2n1C(C(=O)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H21ClN4O2/c1-28-18-5-3-2-4-16(18)20-25-24-19-11-10-17(26(19)20)21(27)23-13-12-14-6-8-15(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27)
InChIKeyORQCWSNPLIIYDO-UHFFFAOYSA-N
XLogP3.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134789292) is N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is COc1ccccc1-c1nnc2n1C(C(=O)NCCc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is ORQCWSNPLIIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-18-5-3-2-4-16(18)20-25-24-19-11-10-17(26(19)20)21(27)23-13-12-14-6-8-15(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134789292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).