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

C21H21FN4O2 — CID 134799928

IUPAC3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nnc(-c4ccc(F)cc4)n32)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-17-8-2-14(3-9-17)12-13-23-21(27)18-10-11-19-24-25-20(26(18)19)15-4-6-16(22)7-5-15/h2-9,18H,10-13H2,1H3,(H,23,27)
InChIKeyUQGBMFONZLSVDD-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.94
Rot. Bonds6

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

3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134799928) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134799928
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nnc(-c4ccc(F)cc4)n32)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-17-8-2-14(3-9-17)12-13-23-21(27)18-10-11-19-24-25-20(26(18)19)15-4-6-16(22)7-5-15/h2-9,18H,10-13H2,1H3,(H,23,27)
InChIKeyUQGBMFONZLSVDD-UHFFFAOYSA-N
XLogP2.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134799928) is 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is COc1ccc(CCNC(=O)C2CCc3nnc(-c4ccc(F)cc4)n32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is UQGBMFONZLSVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-17-8-2-14(3-9-17)12-13-23-21(27)18-10-11-19-24-25-20(26(18)19)15-4-6-16(22)7-5-15/h2-9,18H,10-13H2,1H3,(H,23,27).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134799928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).