1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid

C14H17N3O2 — CID 43325015

IUPAC1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-12(13(18)19)15-16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyNDLQVMOGRDQBFZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid

1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 43325015) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID43325015
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-12(13(18)19)15-16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyNDLQVMOGRDQBFZ-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
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5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
1-(4-bromo-3-chlorophenyl)-5-methyltriazole-4-carboxylic acid
CID 102604866
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
CID 114003282
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
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CID 63334289

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid (CID 43325015) is 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is NDLQVMOGRDQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-12(13(18)19)15-16-17(9)11-7-5-10(6-8-11)14(2,3)4/h5-8H,1-4H3,(H,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 43325015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).