4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole

C14H12F3N5O — CID 118870077

IUPAC4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESCc1nccn1Cc1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5O/c1-10-18-5-6-21(10)8-11-9-22(20-19-11)12-3-2-4-13(7-12)23-14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyPSNQKKDWPZLWKY-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.72
Rot. Bonds4

About 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole

4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole (PubChem CID 118870077) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole
PubChem CID118870077
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESCc1nccn1Cc1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C14H12F3N5O/c1-10-18-5-6-21(10)8-11-9-22(20-19-11)12-3-2-4-13(7-12)23-14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyPSNQKKDWPZLWKY-UHFFFAOYSA-N
XLogP2.72
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10071988, Example 167
CID 130302351
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 510
CID 130309783
US10071988, Example 503
CID 130309786
2-(2-Fluorophenyl)-5-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]imidazo[4,5-c]pyridine
CID 145971048
US9981950, Example 110
CID 118870090
2-[4-(3-Methoxy-phenyl)-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl]-pyrazine
CID 645774
(1E,4E)-1,5-bis[1-(3-methoxyphenyl)imidazol-2-yl]penta-1,4-dien-3-one
CID 145986279
3H-1,2,3-Triazolo[4,5-b]pyridine, 3-(3-methoxyphenyl)-
CID 9991272

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole (CID 118870077) is 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole is Cc1nccn1Cc1cn(-c2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole?
The InChIKey is PSNQKKDWPZLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-10-18-5-6-21(10)8-11-9-22(20-19-11)12-3-2-4-13(7-12)23-14(15,16)17/h2-7,9H,8H2,1H3.
What are the key properties of 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole?
4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole has a molecular weight of 323.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazol-1-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 118870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).