3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C13H18N4O3 — CID 134791148

IUPAC3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(NCc1nnc2n1C(C(=O)O)CC2)C1CCCC1
InChIInChI=1S/C13H18N4O3/c18-12(8-3-1-2-4-8)14-7-11-16-15-10-6-5-9(13(19)20)17(10)11/h8-9H,1-7H2,(H,14,18)(H,19,20)
InChIKeySXLHBIVPMRTPEX-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.66
Rot. Bonds4

About 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 134791148) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID134791148
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(NCc1nnc2n1C(C(=O)O)CC2)C1CCCC1
InChIInChI=1S/C13H18N4O3/c18-12(8-3-1-2-4-8)14-7-11-16-15-10-6-5-9(13(19)20)17(10)11/h8-9H,1-7H2,(H,14,18)(H,19,20)
InChIKeySXLHBIVPMRTPEX-UHFFFAOYSA-N
XLogP0.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
CID 134789673
(2S)-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170166057
3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170166062
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170166063
[(2S)-1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid
CID 170166924
[1-amino-3-[(7S)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-1-oxopropan-2-yl]carbamic acid
CID 170166926
[1-amino-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl)-1-oxopropan-2-yl]carbamic acid
CID 170166929
2-acetamido-2-cyclopentyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylacetamide
CID 45819281
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 53504543
2-acetamido-2-cyclopentyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide
CID 53519094
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54868275
6-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 60940365

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 134791148) is 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is O=C(NCc1nnc2n1C(C(=O)O)CC2)C1CCCC1.
What is the InChIKey of 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is SXLHBIVPMRTPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-12(8-3-1-2-4-8)14-7-11-16-15-10-6-5-9(13(19)20)17(10)11/h8-9H,1-7H2,(H,14,18)(H,19,20).
What are the key properties of 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 278.31 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 3-[(cyclopentanecarbonylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 134791148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).