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

C16H18Cl2N4O — CID 171486761

IUPAC3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
SMILESOc1ccc(Cl)c(Cl)c1[C@@H]1Cc2nnc(C3CCNCC3)n2C1
InChIInChI=1S/C16H18Cl2N4O/c17-11-1-2-12(23)14(15(11)18)10-7-13-20-21-16(22(13)8-10)9-3-5-19-6-4-9/h1-2,9-10,19,23H,3-8H2/t10-/m1/s1
InChIKeyZOPZWGJWHSXEPZ-SNVBAGLBSA-N
MW353.25 g/mol
LogP3.10
Rot. Bonds2

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

3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol (PubChem CID 171486761) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol.

Molecular Properties

Compound Name3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
PubChem CID171486761
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
SMILESOc1ccc(Cl)c(Cl)c1[C@@H]1Cc2nnc(C3CCNCC3)n2C1
InChIInChI=1S/C16H18Cl2N4O/c17-11-1-2-12(23)14(15(11)18)10-7-13-20-21-16(22(13)8-10)9-3-5-19-6-4-9/h1-2,9-10,19,23H,3-8H2/t10-/m1/s1
InChIKeyZOPZWGJWHSXEPZ-SNVBAGLBSA-N
XLogP3.10
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
The IUPAC name of 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol (CID 171486761) is 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol.
What is the SMILES notation for 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
The canonical SMILES for 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol is Oc1ccc(Cl)c(Cl)c1[C@@H]1Cc2nnc(C3CCNCC3)n2C1.
What is the InChIKey of 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
The InChIKey is ZOPZWGJWHSXEPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c17-11-1-2-12(23)14(15(11)18)10-7-13-20-21-16(22(13)8-10)9-3-5-19-6-4-9/h1-2,9-10,19,23H,3-8H2/t10-/m1/s1.
What are the key properties of 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol has a molecular weight of 353.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[(6S)-3-piperidin-4-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol is sourced from PubChem (CID 171486761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).