1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile

C17H14F3N5O — CID 72871620

IUPAC1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(COc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C17H14F3N5O/c1-24-9-12(8-21)7-14(24)16-22-15(23-25(16)11-17(18,19)20)10-26-13-5-3-2-4-6-13/h2-7,9H,10-11H2,1H3
InChIKeyWZAPYQXNAJZFDB-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.30
Rot. Bonds5

About 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile

1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile (PubChem CID 72871620) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
PubChem CID72871620
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(COc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C17H14F3N5O/c1-24-9-12(8-21)7-14(24)16-22-15(23-25(16)11-17(18,19)20)10-26-13-5-3-2-4-6-13/h2-7,9H,10-11H2,1H3
InChIKeyWZAPYQXNAJZFDB-UHFFFAOYSA-N
XLogP3.30
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile (CID 72871620) is 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1nc(COc2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile?
The InChIKey is WZAPYQXNAJZFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-24-9-12(8-21)7-14(24)16-22-15(23-25(16)11-17(18,19)20)10-26-13-5-3-2-4-6-13/h2-7,9H,10-11H2,1H3.
What are the key properties of 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile?
1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile has a molecular weight of 361.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-(phenoxymethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile is sourced from PubChem (CID 72871620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).