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

C19H15Cl2FN4O — CID 134791270

IUPAC3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCc2nnc(-c3ccc(Cl)cc3Cl)n21
InChIInChI=1S/C19H15Cl2FN4O/c20-12-3-6-14(15(21)9-12)18-25-24-17-8-7-16(26(17)18)19(27)23-10-11-1-4-13(22)5-2-11/h1-6,9,16H,7-8,10H2,(H,23,27)
InChIKeyVQMSEBQIFSZPGD-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.19
Rot. Bonds4

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

3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134791270) has the molecular formula C19H15Cl2FN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134791270
Molecular FormulaC19H15Cl2FN4O
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCc2nnc(-c3ccc(Cl)cc3Cl)n21
InChIInChI=1S/C19H15Cl2FN4O/c20-12-3-6-14(15(21)9-12)18-25-24-17-8-7-16(26(17)18)19(27)23-10-11-1-4-13(22)5-2-11/h1-6,9,16H,7-8,10H2,(H,23,27)
InChIKeyVQMSEBQIFSZPGD-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134791270) is 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCc1ccc(F)cc1)C1CCc2nnc(-c3ccc(Cl)cc3Cl)n21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is VQMSEBQIFSZPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O/c20-12-3-6-14(15(21)9-12)18-25-24-17-8-7-16(26(17)18)19(27)23-10-11-1-4-13(22)5-2-11/h1-6,9,16H,7-8,10H2,(H,23,27).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134791270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).