2-[1-(4-butylphenyl)triazol-4-yl]acetic acid

C14H17N3O2 — CID 112519149

IUPAC2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
SMILESCCCCc1ccc(-n2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(15-16-17)9-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyJQKFTNMBQAZFTP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.24
Rot. Bonds6

About 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid

2-[1-(4-butylphenyl)triazol-4-yl]acetic acid (PubChem CID 112519149) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
PubChem CID112519149
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
SMILESCCCCc1ccc(-n2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(15-16-17)9-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyJQKFTNMBQAZFTP-UHFFFAOYSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-4-(chloromethyl)triazole
CID 55066853
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[4-(4-octyltriazol-1-yl)phenyl]ethanol
CID 72736019
[1-(4-propylphenyl)triazol-4-yl]methanol
CID 59667719
4-butyl-1-phenyltriazole
CID 25191665
1-(4-hexylphenyl)triazole-4-carboxamide
CID 121373598
1-(4-hexylphenyl)-4-(methoxymethyl)triazole
CID 121373808
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 159009717
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(4-methyl-3-pyridinyl)propan-2-one
CID 158914468
1-[2-[4-(4-butyltriazol-1-yl)phenyl]ethyl]piperidin-4-ol
CID 72736215
2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
CID 139489034

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid (CID 112519149) is 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid is CCCCc1ccc(-n2cc(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid?
The InChIKey is JQKFTNMBQAZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(15-16-17)9-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid?
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 112519149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).