(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol

C14H17BrN4O — CID 95363838

IUPAC(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol
SMILESCn1nnc2c1CCN(C[C@@H](O)c1ccc(Br)cc1)C2
InChIInChI=1S/C14H17BrN4O/c1-18-13-6-7-19(8-12(13)16-17-18)9-14(20)10-2-4-11(15)5-3-10/h2-5,14,20H,6-9H2,1H3/t14-/m1/s1
InChIKeyBKUYIHCLYZEXOD-CQSZACIVSA-N
MW337.22 g/mol
LogP1.67
Rot. Bonds3

About (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol

(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol (PubChem CID 95363838) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol
PubChem CID95363838
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol
SMILESCn1nnc2c1CCN(C[C@@H](O)c1ccc(Br)cc1)C2
InChIInChI=1S/C14H17BrN4O/c1-18-13-6-7-19(8-12(13)16-17-18)9-14(20)10-2-4-11(15)5-3-10/h2-5,14,20H,6-9H2,1H3/t14-/m1/s1
InChIKeyBKUYIHCLYZEXOD-CQSZACIVSA-N
XLogP1.67
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol (CID 95363838) is (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol is Cn1nnc2c1CCN(C[C@@H](O)c1ccc(Br)cc1)C2.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol?
The InChIKey is BKUYIHCLYZEXOD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-18-13-6-7-19(8-12(13)16-17-18)9-14(20)10-2-4-11(15)5-3-10/h2-5,14,20H,6-9H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol?
(1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol has a molecular weight of 337.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-(1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)ethanol is sourced from PubChem (CID 95363838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).