2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid

C9H12N4O2 — CID 115458808

IUPAC2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CN2CC=CC2)nn1
InChIInChI=1S/C9H12N4O2/c14-9(15)7-13-6-8(10-11-13)5-12-3-1-2-4-12/h1-2,6H,3-5,7H2,(H,14,15)
InChIKeyCDAQRMHHJYNMIJ-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.27
Rot. Bonds4

About 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid

2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid (PubChem CID 115458808) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid
PubChem CID115458808
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CN2CC=CC2)nn1
InChIInChI=1S/C9H12N4O2/c14-9(15)7-13-6-8(10-11-13)5-12-3-1-2-4-12/h1-2,6H,3-5,7H2,(H,14,15)
InChIKeyCDAQRMHHJYNMIJ-UHFFFAOYSA-N
XLogP-0.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]triazol-1-yl]acetic acid
CID 113313884
2-[4-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 114411536
2-[4-[(2-cyclohexylpyrrolidin-1-yl)methyl]triazol-1-yl]acetic acid
CID 154763081
2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid
CID 113313885
2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
CID 167778646
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[2-(4-methyl-4-propan-2-ylpiperidin-1-yl)ethyl]triazol-1-yl]acetic acid
CID 154743961
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid (CID 115458808) is 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(CN2CC=CC2)nn1.
What is the InChIKey of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid?
The InChIKey is CDAQRMHHJYNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-9(15)7-13-6-8(10-11-13)5-12-3-1-2-4-12/h1-2,6H,3-5,7H2,(H,14,15).
What are the key properties of 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid?
2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid has a molecular weight of 208.22 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 115458808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).