(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol

C18H23N3O2 — CID 56682563

IUPAC(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
SMILESCC1(C)C=Cc2cc(C(O)c3cn(C(C)(C)C)nn3)ccc2O1
InChIInChI=1S/C18H23N3O2/c1-17(2,3)21-11-14(19-20-21)16(22)13-6-7-15-12(10-13)8-9-18(4,5)23-15/h6-11,16,22H,1-5H3
InChIKeyBDPVJXVYZZHAJP-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.30
Rot. Bonds2

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

(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol (PubChem CID 56682563) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol.

Molecular Properties

Compound Name(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
PubChem CID56682563
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol
SMILESCC1(C)C=Cc2cc(C(O)c3cn(C(C)(C)C)nn3)ccc2O1
InChIInChI=1S/C18H23N3O2/c1-17(2,3)21-11-14(19-20-21)16(22)13-6-7-15-12(10-13)8-9-18(4,5)23-15/h6-11,16,22H,1-5H3
InChIKeyBDPVJXVYZZHAJP-UHFFFAOYSA-N
XLogP3.30
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The IUPAC name of (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol (CID 56682563) is (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol.
What is the SMILES notation for (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The canonical SMILES for (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol is CC1(C)C=Cc2cc(C(O)c3cn(C(C)(C)C)nn3)ccc2O1.
What is the InChIKey of (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
The InChIKey is BDPVJXVYZZHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2,3)21-11-14(19-20-21)16(22)13-6-7-15-12(10-13)8-9-18(4,5)23-15/h6-11,16,22H,1-5H3.
What are the key properties of (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol?
(1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol has a molecular weight of 313.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyltriazol-4-yl)-(2,2-dimethylchromen-6-yl)methanol is sourced from PubChem (CID 56682563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).