3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one

C18H23N3O4S — CID 58042583

IUPAC3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
SMILESCOc1cccc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)CC3CC3)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-18(2,26(23,24)11-12-7-8-12)15(22)10-16-19-17(21-20-16)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyJZMGPBYFYLDLJB-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.20
Rot. Bonds8

About 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one

3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one (PubChem CID 58042583) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
PubChem CID58042583
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
SMILESCOc1cccc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)CC3CC3)n2)c1
InChIInChI=1S/C18H23N3O4S/c1-18(2,26(23,24)11-12-7-8-12)15(22)10-16-19-17(21-20-16)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyJZMGPBYFYLDLJB-UHFFFAOYSA-N
XLogP2.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 79601243
2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-5-(3-methoxyphenyl)-3H-pyrrole
CID 58125644
5-(3-methoxyphenyl)-3-[3-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529464
5-(azetidin-3-yl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 84693526
[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate
CID 14772197
2-(cyclopropylmethylamino)-6-(3-methoxyphenyl)-N-methylpyridine-3-carboxamide
CID 126475287
3-(3-propan-2-yloxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 55131382
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
(3R)-3-ethyl-4-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-2-one
CID 92613300
tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773205
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one (CID 58042583) is 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one is COc1cccc(-c2n[nH]c(CC(=O)C(C)(C)S(=O)(=O)CC3CC3)n2)c1.
What is the InChIKey of 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one?
The InChIKey is JZMGPBYFYLDLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,26(23,24)11-12-7-8-12)15(22)10-16-19-17(21-20-16)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one?
3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one has a molecular weight of 377.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one is sourced from PubChem (CID 58042583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).