(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol

C21H21N3O2 — CID 56672573

IUPAC(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
SMILESCC1(C)C=Cc2cc(C(O)c3cn(Cc4ccccc4)nn3)ccc2O1
InChIInChI=1S/C21H21N3O2/c1-21(2)11-10-16-12-17(8-9-19(16)26-21)20(25)18-14-24(23-22-18)13-15-6-4-3-5-7-15/h3-12,14,20,25H,13H2,1-2H3
InChIKeyHAQRAWLDPZTTAJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds4

About (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol

(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol (PubChem CID 56672573) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
PubChem CID56672573
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
SMILESCC1(C)C=Cc2cc(C(O)c3cn(Cc4ccccc4)nn3)ccc2O1
InChIInChI=1S/C21H21N3O2/c1-21(2)11-10-16-12-17(8-9-19(16)26-21)20(25)18-14-24(23-22-18)13-15-6-4-3-5-7-15/h3-12,14,20,25H,13H2,1-2H3
InChIKeyHAQRAWLDPZTTAJ-UHFFFAOYSA-N
XLogP3.59
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The IUPAC name of (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol (CID 56672573) is (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol.
What is the SMILES notation for (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The canonical SMILES for (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol is CC1(C)C=Cc2cc(C(O)c3cn(Cc4ccccc4)nn3)ccc2O1.
What is the InChIKey of (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The InChIKey is HAQRAWLDPZTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)11-10-16-12-17(8-9-19(16)26-21)20(25)18-14-24(23-22-18)13-15-6-4-3-5-7-15/h3-12,14,20,25H,13H2,1-2H3.
What are the key properties of (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
(1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol has a molecular weight of 347.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol is sourced from PubChem (CID 56672573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).