2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H16N4O3 — CID 54875720

IUPAC2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-15(11(17)7-5-8(7)12(18)19)6-10-14-13-9-3-2-4-16(9)10/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyPULNXGCGVBFQDX-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.10
Rot. Bonds4

About 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54875720) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54875720
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H16N4O3/c1-15(11(17)7-5-8(7)12(18)19)6-10-14-13-9-3-2-4-16(9)10/h7-8H,2-6H2,1H3,(H,18,19)
InChIKeyPULNXGCGVBFQDX-UHFFFAOYSA-N
XLogP-0.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 54875720) is 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1nnc2n1CCC2)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PULNXGCGVBFQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(11(17)7-5-8(7)12(18)19)6-10-14-13-9-3-2-4-16(9)10/h7-8H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54875720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).