2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid

C12H14N4O2 — CID 82195554

IUPAC2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
SMILESCc1c(CN)nnn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N4O2/c1-8-11(7-13)14-15-16(8)10-4-2-9(3-5-10)6-12(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyMSAYXYORLSPFGL-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.66
Rot. Bonds4

About 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid

2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid (PubChem CID 82195554) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
PubChem CID82195554
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
SMILESCc1c(CN)nnn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N4O2/c1-8-11(7-13)14-15-16(8)10-4-2-9(3-5-10)6-12(17)18/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyMSAYXYORLSPFGL-UHFFFAOYSA-N
XLogP0.66
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]phenyl]acetic acid
CID 94935955
(5-methyl-1-phenyltriazol-4-yl)methanamine;dihydrochloride
CID 154878745
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
CID 94935952
2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
CID 82195563
4-[4-(aminomethyl)-5-methyltriazol-1-yl]-N,N-diethylaniline
CID 82195462
2-[4-(5-ethyltetrazol-1-yl)phenyl]acetic acid
CID 43617238
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
[5-methyl-1-[4-(2-methylpropoxy)phenyl]triazol-4-yl]methanamine
CID 82199923
2-[4-(5-tert-butyltetrazol-1-yl)phenyl]acetic acid
CID 55034253
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
N-(3-aminopropyl)-2-(5-methyl-1-phenyltriazol-4-yl)acetamide;hydrochloride
CID 119407316
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid (CID 82195554) is 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid is Cc1c(CN)nnn1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid?
The InChIKey is MSAYXYORLSPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-11(7-13)14-15-16(8)10-4-2-9(3-5-10)6-12(17)18/h2-5H,6-7,13H2,1H3,(H,17,18).
What are the key properties of 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid?
2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 82195554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).