3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C14H15ClN4O2 — CID 96573701

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1Cc2ccccc2[C@H](O)C1
InChIInChI=1S/C14H15ClN4O2/c15-14-16-12(17-18-14)5-6-13(21)19-7-9-3-1-2-4-10(9)11(20)8-19/h1-4,11,20H,5-8H2,(H,16,17,18)/t11-/m1/s1
InChIKeyIOVSNNJCHOPAHE-LLVKDONJSA-N
MW306.75 g/mol
LogP1.47
Rot. Bonds3

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 96573701) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID96573701
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1Cc2ccccc2[C@H](O)C1
InChIInChI=1S/C14H15ClN4O2/c15-14-16-12(17-18-14)5-6-13(21)19-7-9-3-1-2-4-10(9)11(20)8-19/h1-4,11,20H,5-8H2,(H,16,17,18)/t11-/m1/s1
InChIKeyIOVSNNJCHOPAHE-LLVKDONJSA-N
XLogP1.47
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 96573701) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is O=C(CCc1nc(Cl)n[nH]1)N1Cc2ccccc2[C@H](O)C1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is IOVSNNJCHOPAHE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-14-16-12(17-18-14)5-6-13(21)19-7-9-3-1-2-4-10(9)11(20)8-19/h1-4,11,20H,5-8H2,(H,16,17,18)/t11-/m1/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 306.75 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 96573701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).