4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole

C16H16FN5 — CID 118870104

IUPAC4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole
SMILESCc1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1F
InChIInChI=1S/C16H16FN5/c1-11-8-14(4-5-15(11)17)22-10-13(19-20-22)9-21-7-6-18-16(21)12-2-3-12/h4-8,10,12H,2-3,9H2,1H3
InChIKeyBTLPJWLNOBZJLX-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.84
Rot. Bonds4

About 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole

4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole (PubChem CID 118870104) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole.

Molecular Properties

Compound Name4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole
PubChem CID118870104
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole
SMILESCc1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1F
InChIInChI=1S/C16H16FN5/c1-11-8-14(4-5-15(11)17)22-10-13(19-20-22)9-21-7-6-18-16(21)12-2-3-12/h4-8,10,12H,2-3,9H2,1H3
InChIKeyBTLPJWLNOBZJLX-UHFFFAOYSA-N
XLogP2.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole?
The IUPAC name of 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole (CID 118870104) is 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole.
What is the SMILES notation for 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole?
The canonical SMILES for 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole is Cc1cc(-n2cc(Cn3ccnc3C3CC3)nn2)ccc1F.
What is the InChIKey of 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole?
The InChIKey is BTLPJWLNOBZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5/c1-11-8-14(4-5-15(11)17)22-10-13(19-20-22)9-21-7-6-18-16(21)12-2-3-12/h4-8,10,12H,2-3,9H2,1H3.
What are the key properties of 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole?
4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole has a molecular weight of 297.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropylimidazol-1-yl)methyl]-1-(4-fluoro-3-methylphenyl)triazole is sourced from PubChem (CID 118870104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).