1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol

C16H24FN5O4 — CID 142471983

IUPAC1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol
SMILESCN(C)C(OC(CO)N(C)O)C(O)Cn1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C16H24FN5O4/c1-20(2)16(26-15(10-23)21(3)25)14(24)9-22-8-13(18-19-22)11-5-4-6-12(17)7-11/h4-8,14-16,23-25H,9-10H2,1-3H3
InChIKeyGEEPXCKMAMVOPK-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.01
Rot. Bonds9

About 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol

1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol (PubChem CID 142471983) has the molecular formula C16H24FN5O4 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol
PubChem CID142471983
Molecular FormulaC16H24FN5O4
Molecular Weight369.40 g/mol
Exact Mass369.18
IUPAC Name1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol
SMILESCN(C)C(OC(CO)N(C)O)C(O)Cn1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C16H24FN5O4/c1-20(2)16(26-15(10-23)21(3)25)14(24)9-22-8-13(18-19-22)11-5-4-6-12(17)7-11/h4-8,14-16,23-25H,9-10H2,1-3H3
InChIKeyGEEPXCKMAMVOPK-UHFFFAOYSA-N
XLogP-0.01
TPSA107.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 155708968
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CID 177458365
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid
CID 174108613
3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
CID 72881713
1-(3-fluorophenyl)-4-(3-methoxyphenyl)triazole
CID 155276348
3-(1-butyltriazol-4-yl)aniline
CID 123699431
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol (CID 142471983) is 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol is CN(C)C(OC(CO)N(C)O)C(O)Cn1cc(-c2cccc(F)c2)nn1.
What is the InChIKey of 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol?
The InChIKey is GEEPXCKMAMVOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5O4/c1-20(2)16(26-15(10-23)21(3)25)14(24)9-22-8-13(18-19-22)11-5-4-6-12(17)7-11/h4-8,14-16,23-25H,9-10H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol?
1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol has a molecular weight of 369.40 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-[2-hydroxy-1-[hydroxy(methyl)amino]ethoxy]propan-2-ol is sourced from PubChem (CID 142471983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).