3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile

C23H18F3N5O — CID 166556226

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(-c3nc4cccc(C(F)(F)F)c4o3)c2)CC(C#N)C1
InChIInChI=1S/C23H18F3N5O/c1-31-13-28-30-19(31)11-22(9-14(10-22)12-27)16-5-2-4-15(8-16)21-29-18-7-3-6-17(20(18)32-21)23(24,25)26/h2-8,13-14H,9-11H2,1H3
InChIKeyWLNFTJNJFQVUPM-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.06
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile

3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 166556226) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID166556226
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(-c3nc4cccc(C(F)(F)F)c4o3)c2)CC(C#N)C1
InChIInChI=1S/C23H18F3N5O/c1-31-13-28-30-19(31)11-22(9-14(10-22)12-27)16-5-2-4-15(8-16)21-29-18-7-3-6-17(20(18)32-21)23(24,25)26/h2-8,13-14H,9-11H2,1H3
InChIKeyWLNFTJNJFQVUPM-UHFFFAOYSA-N
XLogP5.06
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile (CID 166556226) is 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(-c3nc4cccc(C(F)(F)F)c4o3)c2)CC(C#N)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is WLNFTJNJFQVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-31-13-28-30-19(31)11-22(9-14(10-22)12-27)16-5-2-4-15(8-16)21-29-18-7-3-6-17(20(18)32-21)23(24,25)26/h2-8,13-14H,9-11H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile?
3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 437.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 166556226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).