(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol

C20H31N3O3 — CID 127049460

IUPAC(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-5-6-7-8-12-20(26)19(15-24)23-14-18(21-22-23)16-10-9-11-17(25)13-16/h9-11,13-14,19-20,24-26H,2-8,12,15H2,1H3/t19-,20+/m0/s1
InChIKeyQFTZABFSCWNPKY-VQTJNVASSA-N
MW361.49 g/mol
LogP3.69
Rot. Bonds12

About (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol

(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol (PubChem CID 127049460) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol
PubChem CID127049460
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-5-6-7-8-12-20(26)19(15-24)23-14-18(21-22-23)16-10-9-11-17(25)13-16/h9-11,13-14,19-20,24-26H,2-8,12,15H2,1H3/t19-,20+/m0/s1
InChIKeyQFTZABFSCWNPKY-VQTJNVASSA-N
XLogP3.69
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol?
The IUPAC name of (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol (CID 127049460) is (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol?
The InChIKey is QFTZABFSCWNPKY-VQTJNVASSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-3-4-5-6-7-8-12-20(26)19(15-24)23-14-18(21-22-23)16-10-9-11-17(25)13-16/h9-11,13-14,19-20,24-26H,2-8,12,15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol?
(2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol has a molecular weight of 361.49 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-(3-hydroxyphenyl)triazol-1-yl]dodecane-1,3-diol is sourced from PubChem (CID 127049460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).