4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole

C20H30N4O3S2 — CID 124729895

IUPAC4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H30N4O3S2/c1-16(2)9-12-24-19(14-27-18-7-5-4-6-8-18)21-22-20(24)28-15-17-10-11-23(13-17)29(3,25)26/h4-8,16-17H,9-15H2,1-3H3/t17-/m1/s1
InChIKeyGUNQKEWIGMWJSX-QGZVFWFLSA-N
MW438.62 g/mol
LogP3.28
Rot. Bonds10

About 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole

4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 124729895) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID124729895
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H30N4O3S2/c1-16(2)9-12-24-19(14-27-18-7-5-4-6-8-18)21-22-20(24)28-15-17-10-11-23(13-17)29(3,25)26/h4-8,16-17H,9-15H2,1-3H3/t17-/m1/s1
InChIKeyGUNQKEWIGMWJSX-QGZVFWFLSA-N
XLogP3.28
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole (CID 124729895) is 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole is CC(C)CCn1c(COc2ccccc2)nnc1SC[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is GUNQKEWIGMWJSX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-16(2)9-12-24-19(14-27-18-7-5-4-6-8-18)21-22-20(24)28-15-17-10-11-23(13-17)29(3,25)26/h4-8,16-17H,9-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 438.62 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 124729895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).