[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride

C15H18ClN5O — CID 120660181

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H17N5O.ClH/c21-15(19-9-11-6-16-7-12(11)10-19)14-8-17-20(18-14)13-4-2-1-3-5-13;/h1-5,8,11-12,16H,6-7,9-10H2;1H/t11-,12+;
InChIKeyAIOFNVQSXPZWGY-IWKKHLOMSA-N
MW319.80 g/mol
LogP0.98
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride (PubChem CID 120660181) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
PubChem CID120660181
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H17N5O.ClH/c21-15(19-9-11-6-16-7-12(11)10-19)14-8-17-20(18-14)13-4-2-1-3-5-13;/h1-5,8,11-12,16H,6-7,9-10H2;1H/t11-,12+;
InChIKeyAIOFNVQSXPZWGY-IWKKHLOMSA-N
XLogP0.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

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(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
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1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153964
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 115969425
1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride (CID 120660181) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride is Cl.O=C(c1cnn(-c2ccccc2)n1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride?
The InChIKey is AIOFNVQSXPZWGY-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H17N5O.ClH/c21-15(19-9-11-6-16-7-12(11)10-19)14-8-17-20(18-14)13-4-2-1-3-5-13;/h1-5,8,11-12,16H,6-7,9-10H2;1H/t11-,12+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride has a molecular weight of 319.80 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120660181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).