1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid

C19H19N3O3 — CID 139215095

IUPAC1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(C(CO)Cc2ccccc2)c1
InChIInChI=1S/C19H19N3O3/c1-13-18(19(24)25)20-21-22(13)17-9-5-8-15(11-17)16(12-23)10-14-6-3-2-4-7-14/h2-9,11,16,23H,10,12H2,1H3,(H,24,25)
InChIKeyPWDUWAYUEHFOPG-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid

1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 139215095) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid
PubChem CID139215095
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(C(CO)Cc2ccccc2)c1
InChIInChI=1S/C19H19N3O3/c1-13-18(19(24)25)20-21-22(13)17-9-5-8-15(11-17)16(12-23)10-14-6-3-2-4-7-14/h2-9,11,16,23H,10,12H2,1H3,(H,24,25)
InChIKeyPWDUWAYUEHFOPG-UHFFFAOYSA-N
XLogP2.59
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43142067
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid (CID 139215095) is 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cccc(C(CO)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is PWDUWAYUEHFOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-18(19(24)25)20-21-22(13)17-9-5-8-15(11-17)16(12-23)10-14-6-3-2-4-7-14/h2-9,11,16,23H,10,12H2,1H3,(H,24,25).
What are the key properties of 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid?
1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxy-3-phenylpropan-2-yl)phenyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 139215095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).