(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol

C14H17N3O4 — CID 114685479

IUPAC(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H17N3O4/c1-3-4-17-10(7-15-16-17)13(18)9-5-11(19-2)14-12(6-9)20-8-21-14/h5-7,13,18H,3-4,8H2,1-2H3
InChIKeyRSZAPKIJWGARHV-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.51
Rot. Bonds5

About (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol

(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol (PubChem CID 114685479) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
PubChem CID114685479
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H17N3O4/c1-3-4-17-10(7-15-16-17)13(18)9-5-11(19-2)14-12(6-9)20-8-21-14/h5-7,13,18H,3-4,8H2,1-2H3
InChIKeyRSZAPKIJWGARHV-UHFFFAOYSA-N
XLogP1.51
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
(3,4-dimethoxyphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684701
(3-fluoro-4-methoxyphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685101
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(3-propyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105126997
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
2-(2-methoxyphenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686339
(5-iodothiophen-3-yl)-(3-propyltriazol-4-yl)methanol
CID 115834141
(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 114684484
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 107128195
(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685279

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol (CID 114685479) is (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is RSZAPKIJWGARHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-4-17-10(7-15-16-17)13(18)9-5-11(19-2)14-12(6-9)20-8-21-14/h5-7,13,18H,3-4,8H2,1-2H3.
What are the key properties of (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol?
(7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 291.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1,3-benzodioxol-5-yl)-(3-propyltriazol-4-yl)methanol is sourced from PubChem (CID 114685479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).