2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol

C14H19FN4O — CID 97434556

IUPAC2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol
SMILESCc1nc([C@H](c2cccc(F)c2)N(C)C)n(CCO)n1
InChIInChI=1S/C14H19FN4O/c1-10-16-14(19(17-10)7-8-20)13(18(2)3)11-5-4-6-12(15)9-11/h4-6,9,13,20H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyMAUMVUHNETXOFM-ZDUSSCGKSA-N
MW278.33 g/mol
LogP1.37
Rot. Bonds5

About 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol

2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol (PubChem CID 97434556) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol
PubChem CID97434556
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol
SMILESCc1nc([C@H](c2cccc(F)c2)N(C)C)n(CCO)n1
InChIInChI=1S/C14H19FN4O/c1-10-16-14(19(17-10)7-8-20)13(18(2)3)11-5-4-6-12(15)9-11/h4-6,9,13,20H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyMAUMVUHNETXOFM-ZDUSSCGKSA-N
XLogP1.37
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87023429
2-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]ethanol
CID 110900456
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 34963440
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
2-[5-[(3-fluorophenyl)methylamino]-3,4-dimethylpyrazol-1-yl]ethanol
CID 71844344
3-(2,5-dimethylpyrazol-3-yl)-2-(3-fluorophenyl)propanoic acid
CID 79440857
3-[(3-fluorophenyl)-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-1-(2-hydroxyethyl)-6-methylpyridin-2-one
CID 54703565
(1R)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 7127584
2-chloro-1-(3-fluorophenyl)-N,N-dimethylethanamine
CID 116907486
5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105085
(3-fluorophenyl)-(6-methyl-2-pyridinyl)methanol
CID 63554167

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol (CID 97434556) is 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol is Cc1nc([C@H](c2cccc(F)c2)N(C)C)n(CCO)n1.
What is the InChIKey of 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The InChIKey is MAUMVUHNETXOFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-10-16-14(19(17-10)7-8-20)13(18(2)3)11-5-4-6-12(15)9-11/h4-6,9,13,20H,7-8H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol has a molecular weight of 278.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(S)-dimethylamino-(3-fluorophenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 97434556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).