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

C15H18N4O3 — CID 82195563

IUPAC2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
SMILESNCc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCO1
InChIInChI=1S/C15H18N4O3/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h3-6,13H,1-2,7-9,16H2,(H,20,21)
InChIKeyGASRSCSAIULQSU-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.20
Rot. Bonds5

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

2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid (PubChem CID 82195563) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
PubChem CID82195563
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid
SMILESNCc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCO1
InChIInChI=1S/C15H18N4O3/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h3-6,13H,1-2,7-9,16H2,(H,20,21)
InChIKeyGASRSCSAIULQSU-UHFFFAOYSA-N
XLogP1.20
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]-N,N-dimethylaniline
CID 82199693
2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
CID 82195554
[1-(3-methoxyphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82197241
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
2-[4-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]phenyl]acetic acid
CID 94935955
[1-(2-methoxyphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82199059
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
CID 94935933
[1-(5-chloro-2-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82196348
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82221381
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
CID 94935952
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid (CID 82195563) is 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid is NCc1nnn(-c2ccc(CC(=O)O)cc2)c1C1CCCO1.
What is the InChIKey of 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid?
The InChIKey is GASRSCSAIULQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h3-6,13H,1-2,7-9,16H2,(H,20,21).
What are the key properties of 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid?
2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 82195563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).