(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol

C15H19N3O4 — CID 164639583

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1nc(C)n(C[C@H](O)COCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O4/c1-10-16-11(2)18(17-10)6-13(19)8-20-7-12-3-4-14-15(5-12)22-9-21-14/h3-5,13,19H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyISCVYSQUXOTVKU-ZDUSSCGKSA-N
MW305.33 g/mol
LogP1.20
Rot. Bonds6

About (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 164639583) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID164639583
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1nc(C)n(C[C@H](O)COCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O4/c1-10-16-11(2)18(17-10)6-13(19)8-20-7-12-3-4-14-15(5-12)22-9-21-14/h3-5,13,19H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyISCVYSQUXOTVKU-ZDUSSCGKSA-N
XLogP1.20
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 36524382
3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 42896084
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2920080
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol (CID 164639583) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol is Cc1nc(C)n(C[C@H](O)COCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ISCVYSQUXOTVKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10-16-11(2)18(17-10)6-13(19)8-20-7-12-3-4-14-15(5-12)22-9-21-14/h3-5,13,19H,6-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 305.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 164639583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).