(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol

C13H18N4O2 — CID 156767774

IUPAC(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
SMILESCCOc1ccc(-c2cn(C[C@@H](O)CN)nn2)cc1
InChIInChI=1S/C13H18N4O2/c1-2-19-12-5-3-10(4-6-12)13-9-17(16-15-13)8-11(18)7-14/h3-6,9,11,18H,2,7-8,14H2,1H3/t11-/m0/s1
InChIKeyNCBHORHDQDJSJI-NSHDSACASA-N
MW262.31 g/mol
LogP0.66
Rot. Bonds6

About (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol

(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol (PubChem CID 156767774) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
PubChem CID156767774
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
SMILESCCOc1ccc(-c2cn(C[C@@H](O)CN)nn2)cc1
InChIInChI=1S/C13H18N4O2/c1-2-19-12-5-3-10(4-6-12)13-9-17(16-15-13)8-11(18)7-14/h3-6,9,11,18H,2,7-8,14H2,1H3/t11-/m0/s1
InChIKeyNCBHORHDQDJSJI-NSHDSACASA-N
XLogP0.66
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-1-ol
CID 156767783
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
CID 132850270
(2R)-1-[4-(4-propan-2-ylphenyl)triazol-1-yl]propan-2-ol
CID 137411369
ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate
CID 166263679
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
(5-bromo-1H-pyrazol-3-yl)-[4-[2-[4-(4-ethoxyphenyl)triazol-1-yl]-1-fluoroethyl]piperidin-1-yl]methanone
CID 166318769

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol (CID 156767774) is (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol is CCOc1ccc(-c2cn(C[C@@H](O)CN)nn2)cc1.
What is the InChIKey of (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol?
The InChIKey is NCBHORHDQDJSJI-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-19-12-5-3-10(4-6-12)13-9-17(16-15-13)8-11(18)7-14/h3-6,9,11,18H,2,7-8,14H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol?
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol has a molecular weight of 262.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 156767774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).