(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol

C16H14BrN3O — CID 115835877

IUPAC(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol
SMILESCc1ccc(Br)cc1C(O)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H14BrN3O/c1-11-7-8-12(17)9-14(11)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10,16,21H,1H3
InChIKeyLTAJQPXUKUTSBJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.42
Rot. Bonds3

About (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol

(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol (PubChem CID 115835877) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol
PubChem CID115835877
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol
SMILESCc1ccc(Br)cc1C(O)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H14BrN3O/c1-11-7-8-12(17)9-14(11)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10,16,21H,1H3
InChIKeyLTAJQPXUKUTSBJ-UHFFFAOYSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684777
(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 114894453
(3-phenyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105128605
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanol
CID 114686363
(4-bromophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 114686892
(3-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684808
(3,4-difluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684827
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684694
2-(3-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanol
CID 114686365
(3-chloro-5-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114685520
(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
CID 103217123
(3-phenyltriazol-4-yl)-(1,3-thiazol-4-yl)methanol
CID 114685473

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol?
The IUPAC name of (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol (CID 115835877) is (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol is Cc1ccc(Br)cc1C(O)c1cnnn1-c1ccccc1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol?
The InChIKey is LTAJQPXUKUTSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-11-7-8-12(17)9-14(11)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10,16,21H,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol?
(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol has a molecular weight of 344.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol is sourced from PubChem (CID 115835877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).