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

C20H20FN3O4S — CID 42896378

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SCC(O)COCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-24-19(15-4-2-3-5-16(15)21)22-23-20(24)29-11-14(25)10-26-9-13-6-7-17-18(8-13)28-12-27-17/h2-8,14,25H,9-12H2,1H3
InChIKeyOUZFMJUZQBYKKF-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.02
Rot. Bonds8

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

1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 42896378) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID42896378
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCn1c(SCC(O)COCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-24-19(15-4-2-3-5-16(15)21)22-23-20(24)29-11-14(25)10-26-9-13-6-7-17-18(8-13)28-12-27-17/h2-8,14,25H,9-12H2,1H3
InChIKeyOUZFMJUZQBYKKF-UHFFFAOYSA-N
XLogP3.02
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 26194673
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
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
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 31569976
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 51160302
3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879409
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 42896378) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cn1c(SCC(O)COCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is OUZFMJUZQBYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-24-19(15-4-2-3-5-16(15)21)22-23-20(24)29-11-14(25)10-26-9-13-6-7-17-18(8-13)28-12-27-17/h2-8,14,25H,9-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 417.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 42896378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).