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

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

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Related Compounds

4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
6-Methyl-3-[(2-methylphenoxy)methyl]-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4042187
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
4-[4-ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)sulfonyl]piperidine
CID 3737471
1-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 665102
3,3-dimethyl-1-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 665148
2-(4-Ethyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 649346
N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2999475
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951
[4-Ethyl-5-(2-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 652674
2-(4-Methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 654830

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).