3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole

C17H22BrN3OS — CID 52727884

IUPAC3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESC=C(Br)CSc1nnc(COc2ccccc2)n1CCC(C)C
InChIInChI=1S/C17H22BrN3OS/c1-13(2)9-10-21-16(11-22-15-7-5-4-6-8-15)19-20-17(21)23-12-14(3)18/h4-8,13H,3,9-12H2,1-2H3
InChIKeyWEBGTFVXIGDCMK-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.90
Rot. Bonds9

About 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole

3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 52727884) has the molecular formula C17H22BrN3OS and a molecular weight of 396.35 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID52727884
Molecular FormulaC17H22BrN3OS
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESC=C(Br)CSc1nnc(COc2ccccc2)n1CCC(C)C
InChIInChI=1S/C17H22BrN3OS/c1-13(2)9-10-21-16(11-22-15-7-5-4-6-8-15)19-20-17(21)23-12-14(3)18/h4-8,13H,3,9-12H2,1-2H3
InChIKeyWEBGTFVXIGDCMK-UHFFFAOYSA-N
XLogP4.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811356
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 55322797
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 92786947
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42988339
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
4-(3-methylbutyl)-3-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 124729895
6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112785040
5-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 32910905
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24574199
5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661646

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole (CID 52727884) is 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole is C=C(Br)CSc1nnc(COc2ccccc2)n1CCC(C)C.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is WEBGTFVXIGDCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3OS/c1-13(2)9-10-21-16(11-22-15-7-5-4-6-8-15)19-20-17(21)23-12-14(3)18/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole?
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 396.35 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 52727884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).