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

C15H16Cl2N4O — CID 171486661

IUPAC3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
SMILESOc1ccc(Cl)c(Cl)c1[C@@H]1Cc2nnc([C@H]3CCNC3)n2C1
InChIInChI=1S/C15H16Cl2N4O/c16-10-1-2-11(22)13(14(10)17)9-5-12-19-20-15(21(12)7-9)8-3-4-18-6-8/h1-2,8-9,18,22H,3-7H2/t8-,9+/m0/s1
InChIKeyGXOCROHZRNGTAU-DTWKUNHWSA-N
MW339.23 g/mol
LogP2.71
Rot. Bonds2

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

3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol (PubChem CID 171486661) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
PubChem CID171486661
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol
SMILESOc1ccc(Cl)c(Cl)c1[C@@H]1Cc2nnc([C@H]3CCNC3)n2C1
InChIInChI=1S/C15H16Cl2N4O/c16-10-1-2-11(22)13(14(10)17)9-5-12-19-20-15(21(12)7-9)8-3-4-18-6-8/h1-2,8-9,18,22H,3-7H2/t8-,9+/m0/s1
InChIKeyGXOCROHZRNGTAU-DTWKUNHWSA-N
XLogP2.71
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-2-one
CID 167009031
3,4-dichloro-2-[(6S)-3-cyclopentyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol
CID 171486611
(4R)-4-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-pyrrolidin-3-yl]piperidin-2-one
CID 167009014
3,4-dichloro-2-[3-(cyclopenten-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol
CID 171486659
3-pyrrolidin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 81057789
N-(3-chloro-6-hydroxy-2-pyrrolidin-3-ylphenyl)acetamide
CID 117390061
tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 171486632
6-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 83964908
1-[3-[(3R)-pyrrolidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 125462510
4-bromo-3-fluoro-2-pyrrolidin-3-ylphenol
CID 84710037
4-methyl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-triazole
CID 94917936

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol (CID 171486661) is 3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-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([C@H]3CCNC3)n2C1.
What is the InChIKey of 3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
The InChIKey is GXOCROHZRNGTAU-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c16-10-1-2-11(22)13(14(10)17)9-5-12-19-20-15(21(12)7-9)8-3-4-18-6-8/h1-2,8-9,18,22H,3-7H2/t8-,9+/m0/s1.
What are the key properties of 3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol?
3,4-dichloro-2-[(6S)-3-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol has a molecular weight of 339.23 g/mol, XLogP of 2.71, 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-[(3S)-pyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl]phenol is sourced from PubChem (CID 171486661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).