3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

C22H20ClN5O2S — CID 46540414

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(C2COc3ccccc3O2)n1C
InChIInChI=1S/C22H20ClN5O2S/c1-14-16(20(23)28(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21(27(22)2)19-12-29-17-10-6-7-11-18(17)30-19/h3-11,19H,12-13H2,1-2H3
InChIKeyPIMICWAKXLXHDV-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.77
Rot. Bonds5

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (PubChem CID 46540414) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
PubChem CID46540414
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(C2COc3ccccc3O2)n1C
InChIInChI=1S/C22H20ClN5O2S/c1-14-16(20(23)28(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21(27(22)2)19-12-29-17-10-6-7-11-18(17)30-19/h3-11,19H,12-13H2,1-2H3
InChIKeyPIMICWAKXLXHDV-UHFFFAOYSA-N
XLogP4.77
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
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3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
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3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
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3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 42976683
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CID 55468405
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9194179
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46668963
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 25478093
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17482690

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (CID 46540414) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is Cc1nn(-c2ccccc2)c(Cl)c1CSc1nnc(C2COc3ccccc3O2)n1C.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The InChIKey is PIMICWAKXLXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-14-16(20(23)28(26-14)15-8-4-3-5-9-15)13-31-22-25-24-21(27(22)2)19-12-29-17-10-6-7-11-18(17)30-19/h3-11,19H,12-13H2,1-2H3.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole has a molecular weight of 453.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 46540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).