2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol

C11H13N3O2 — CID 134693308

IUPAC2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
SMILESCc1ccc(-c2cn(CC(O)O)nn2)cc1
InChIInChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)10-6-14(13-12-10)7-11(15)16/h2-6,11,15-16H,7H2,1H3
InChIKeyYFBWHGIFSSTSBA-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol

2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol (PubChem CID 134693308) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
PubChem CID134693308
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
SMILESCc1ccc(-c2cn(CC(O)O)nn2)cc1
InChIInChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)10-6-14(13-12-10)7-11(15)16/h2-6,11,15-16H,7H2,1H3
InChIKeyYFBWHGIFSSTSBA-UHFFFAOYSA-N
XLogP0.56
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(4-propan-2-ylphenyl)triazol-1-yl]propan-2-ol
CID 137411369
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774
2-methyl-4-methylidene-1-[3-methyl-4-[4-(4-methylphenyl)triazol-1-yl]butan-2-yl]pyridin-3-ol
CID 170097888
trimethyl-[2-[[4-(4-methylphenyl)triazol-1-yl]methoxy]ethyl]silane
CID 70911861
(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
CID 149380075
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
4-[[4-(4-methylphenyl)triazol-1-yl]methyl]piperidin-4-ol
CID 155958375
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole
CID 156580042
1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 155536538
(2S)-2-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-1-ol
CID 156767783
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol (CID 134693308) is 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol is Cc1ccc(-c2cn(CC(O)O)nn2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol?
The InChIKey is YFBWHGIFSSTSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)10-6-14(13-12-10)7-11(15)16/h2-6,11,15-16H,7H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol?
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol has a molecular weight of 219.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol is sourced from PubChem (CID 134693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).