4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole

C15H15FN4O — CID 151407964

IUPAC4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole
SMILESCC1C=CC(OCc2c(-c3ccc(F)cc3)nnn2C)=N1
InChIInChI=1S/C15H15FN4O/c1-10-3-8-14(17-10)21-9-13-15(18-19-20(13)2)11-4-6-12(16)7-5-11/h3-8,10H,9H2,1-2H3
InChIKeyOXXBEKSFCFJMKY-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.49
Rot. Bonds3

About 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole

4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole (PubChem CID 151407964) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole
PubChem CID151407964
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole
SMILESCC1C=CC(OCc2c(-c3ccc(F)cc3)nnn2C)=N1
InChIInChI=1S/C15H15FN4O/c1-10-3-8-14(17-10)21-9-13-15(18-19-20(13)2)11-4-6-12(16)7-5-11/h3-8,10H,9H2,1-2H3
InChIKeyOXXBEKSFCFJMKY-UHFFFAOYSA-N
XLogP2.49
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862176
(2R,6R)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 24862231
(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 42611023
(2S,6S)-4-benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594147
(2S,6S)-4-benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594288
4-Benzyl-10-(2-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67404471
4-Benzyl-10-(3-fluorophenyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 74336706
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295561
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295769
(2R,6R)-10-(2,4-difluorophenyl)-4-[2-(oxan-4-yl)ethyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86297379

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole (CID 151407964) is 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole is CC1C=CC(OCc2c(-c3ccc(F)cc3)nnn2C)=N1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole?
The InChIKey is OXXBEKSFCFJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-10-3-8-14(17-10)21-9-13-15(18-19-20(13)2)11-4-6-12(16)7-5-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole?
4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole has a molecular weight of 286.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole is sourced from PubChem (CID 151407964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).