4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

C16H11BrN4O — CID 24901655

IUPAC4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](c2ccc(O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m1/s1
InChIKeyFCWRPKMHVLOWPB-MRXNPFEDSA-N
MW355.20 g/mol
LogP3.26
Rot. Bonds3

About 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 24901655) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID24901655
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](c2ccc(O)c(Br)c2)n2cncn2)cc1
InChIInChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m1/s1
InChIKeyFCWRPKMHVLOWPB-MRXNPFEDSA-N
XLogP3.26
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 24901655) is 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccc([C@H](c2ccc(O)c(Br)c2)n2cncn2)cc1.
What is the InChIKey of 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is FCWRPKMHVLOWPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H11BrN4O/c17-14-7-13(5-6-15(14)22)16(21-10-19-9-20-21)12-3-1-11(8-18)2-4-12/h1-7,9-10,16,22H/t16-/m1/s1.
What are the key properties of 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 355.20 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(3-bromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24901655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).