(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C23H27N3O5S — CID 31564851

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1ccc(-c2nnc(SC[C@H](O)COCc3ccc4c(c3)OCO4)n2C(C)C)cc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)26-22(17-5-7-19(28-3)8-6-17)24-25-23(26)32-13-18(27)12-29-11-16-4-9-20-21(10-16)31-14-30-20/h4-10,15,18,27H,11-14H2,1-3H3/t18-/m1/s1
InChIKeyMROSYVQWFCTQOY-GOSISDBHSA-N
MW457.55 g/mol
LogP3.93
Rot. Bonds10

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 31564851) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID31564851
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1ccc(-c2nnc(SC[C@H](O)COCc3ccc4c(c3)OCO4)n2C(C)C)cc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)26-22(17-5-7-19(28-3)8-6-17)24-25-23(26)32-13-18(27)12-29-11-16-4-9-20-21(10-16)31-14-30-20/h4-10,15,18,27H,11-14H2,1-3H3/t18-/m1/s1
InChIKeyMROSYVQWFCTQOY-GOSISDBHSA-N
XLogP3.93
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 42896378
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 31572165
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
10-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17471413
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7191989
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 31569976

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 31564851) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is COc1ccc(-c2nnc(SC[C@H](O)COCc3ccc4c(c3)OCO4)n2C(C)C)cc1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is MROSYVQWFCTQOY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15(2)26-22(17-5-7-19(28-3)8-6-17)24-25-23(26)32-13-18(27)12-29-11-16-4-9-20-21(10-16)31-14-30-20/h4-10,15,18,27H,11-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 457.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 31564851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).