[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol

C16H21N3O3 — CID 134145237

IUPAC[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cn(C[C@H]3COC(C)(C)O3)nn2)cc1
InChIInChI=1S/C16H21N3O3/c1-11-4-6-12(7-5-11)15(20)14-9-19(18-17-14)8-13-10-21-16(2,3)22-13/h4-7,9,13,15,20H,8,10H2,1-3H3/t13-,15?/m0/s1
InChIKeyLYNNCBIODLKAFJ-CFMCSPIPSA-N
MW303.36 g/mol
LogP1.82
Rot. Bonds4

About [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol

[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol (PubChem CID 134145237) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol
PubChem CID134145237
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cn(C[C@H]3COC(C)(C)O3)nn2)cc1
InChIInChI=1S/C16H21N3O3/c1-11-4-6-12(7-5-11)15(20)14-9-19(18-17-14)8-13-10-21-16(2,3)22-13/h4-7,9,13,15,20H,8,10H2,1-3H3/t13-,15?/m0/s1
InChIKeyLYNNCBIODLKAFJ-CFMCSPIPSA-N
XLogP1.82
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
CID 16758579
(3S,4R)-4-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]oxolan-3-ol
CID 6636335
1-(1-Octyltriazol-4-yl)-2-phenyl-ethanol
CID 56673743
(1-Benzyltriazol-4-yl)-(4-methylphenyl)methanol
CID 134133928
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methoxyphenyl)methanol
CID 134134365
Ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate
CID 134135914
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-naphthalen-2-ylmethanol
CID 134138700
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 134140569
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-nitrophenyl)methanol
CID 134146073
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-(4-methylphenyl)methanol
CID 134151862
(3R,4R)-4-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
CID 16758488
Bis(4-fluorophenyl)-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methanol
CID 89315912

Frequently Asked Questions

What is the IUPAC name of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol?
The IUPAC name of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol (CID 134145237) is [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)c2cn(C[C@H]3COC(C)(C)O3)nn2)cc1.
What is the InChIKey of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol?
The InChIKey is LYNNCBIODLKAFJ-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-4-6-12(7-5-11)15(20)14-9-19(18-17-14)8-13-10-21-16(2,3)22-13/h4-7,9,13,15,20H,8,10H2,1-3H3/t13-,15?/m0/s1.
What are the key properties of [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol?
[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol has a molecular weight of 303.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]triazol-4-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 134145237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).