2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid

C9H14N4O2 — CID 18801951

IUPAC2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(CN2CCCC2)n[nH]1
InChIInChI=1S/C9H14N4O2/c14-9(15)5-7-10-8(12-11-7)6-13-3-1-2-4-13/h1-6H2,(H,14,15)(H,10,11,12)
InChIKeyABAFCYFYQOLSOM-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.03
Rot. Bonds4

About 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 18801951) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID18801951
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(CN2CCCC2)n[nH]1
InChIInChI=1S/C9H14N4O2/c14-9(15)5-7-10-8(12-11-7)6-13-3-1-2-4-13/h1-6H2,(H,14,15)(H,10,11,12)
InChIKeyABAFCYFYQOLSOM-UHFFFAOYSA-N
XLogP0.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 18801951) is 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid is O=C(O)Cc1nc(CN2CCCC2)n[nH]1.
What is the InChIKey of 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is ABAFCYFYQOLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-9(15)5-7-10-8(12-11-7)6-13-3-1-2-4-13/h1-6H2,(H,14,15)(H,10,11,12).
What are the key properties of 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 210.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 18801951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).