2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid

C14H21N3O2 — CID 55125937

IUPAC2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3n2CCC3)CCCCC1
InChIInChI=1S/C14H21N3O2/c18-13(19)10-14(6-2-1-3-7-14)9-12-16-15-11-5-4-8-17(11)12/h1-10H2,(H,18,19)
InChIKeySRTSNUAAMXAYFE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid

2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid (PubChem CID 55125937) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid
PubChem CID55125937
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3n2CCC3)CCCCC1
InChIInChI=1S/C14H21N3O2/c18-13(19)10-14(6-2-1-3-7-14)9-12-16-15-11-5-4-8-17(11)12/h1-10H2,(H,18,19)
InChIKeySRTSNUAAMXAYFE-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid (CID 55125937) is 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid is O=C(O)CC1(Cc2nnc3n2CCC3)CCCCC1.
What is the InChIKey of 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid?
The InChIKey is SRTSNUAAMXAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-13(19)10-14(6-2-1-3-7-14)9-12-16-15-11-5-4-8-17(11)12/h1-10H2,(H,18,19).
What are the key properties of 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid?
2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 55125937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).