1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one

C19H24N4O — CID 75479285

IUPAC1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C19H24N4O/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)19-21-20-17-7-4-12-23(17)19/h1-3,5-6,16H,4,7-14H2
InChIKeyUTFWUHGJGISIED-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.56
Rot. Bonds4

About 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 75479285) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID75479285
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C19H24N4O/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)19-21-20-17-7-4-12-23(17)19/h1-3,5-6,16H,4,7-14H2
InChIKeyUTFWUHGJGISIED-UHFFFAOYSA-N
XLogP2.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one (CID 75479285) is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(c2nnc3n2CCC3)CC1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is UTFWUHGJGISIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)19-21-20-17-7-4-12-23(17)19/h1-3,5-6,16H,4,7-14H2.
What are the key properties of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 324.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 75479285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).