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

C20H16ClF3N4O — CID 134796634

IUPACN-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C20H16ClF3N4O/c21-15-6-1-3-12(9-15)11-25-19(29)16-7-8-17-26-27-18(28(16)17)13-4-2-5-14(10-13)20(22,23)24/h1-6,9-10,16H,7-8,11H2,(H,25,29)
InChIKeyMEYIBPBMULKKKJ-UHFFFAOYSA-N
MW420.82 g/mol
LogP4.42
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134796634) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134796634
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21
InChIInChI=1S/C20H16ClF3N4O/c21-15-6-1-3-12(9-15)11-25-19(29)16-7-8-17-26-27-18(28(16)17)13-4-2-5-14(10-13)20(22,23)24/h1-6,9-10,16H,7-8,11H2,(H,25,29)
InChIKeyMEYIBPBMULKKKJ-UHFFFAOYSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134796634) is N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCc1cccc(Cl)c1)C1CCc2nnc(-c3cccc(C(F)(F)F)c3)n21.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is MEYIBPBMULKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c21-15-6-1-3-12(9-15)11-25-19(29)16-7-8-17-26-27-18(28(16)17)13-4-2-5-14(10-13)20(22,23)24/h1-6,9-10,16H,7-8,11H2,(H,25,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 420.82 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134796634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).