1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one

C21H19F3N6OS — CID 118409259

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2ccc(C(F)(F)F)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H19F3N6OS/c1-13-5-4-6-17(30-20(31)28(3)26-27-30)16(13)12-32-18-8-7-15(11-14(18)2)29-10-9-19(25-29)21(22,23)24/h4-11H,12H2,1-3H3
InChIKeyVVWGLHKHBXZTEB-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.08
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409259) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409259
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2ccc(C(F)(F)F)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H19F3N6OS/c1-13-5-4-6-17(30-20(31)28(3)26-27-30)16(13)12-32-18-8-7-15(11-14(18)2)29-10-9-19(25-29)21(22,23)24/h4-11H,12H2,1-3H3
InChIKeyVVWGLHKHBXZTEB-UHFFFAOYSA-N
XLogP4.08
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409265
1-methyl-4-[3-methyl-2-[[1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 142723539
1-[2-[[1-(4-methoxyphenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 71769204
1-[2-[[2-chloro-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236324
1-[2-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 175441280
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
1-[3-fluoro-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
CID 126515887
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118236523
1-methyl-4-[3-methyl-2-[[1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one
CID 121382162
1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236387
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
CID 166942356

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409259) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is Cc1cc(-n2ccc(C(F)(F)F)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is VVWGLHKHBXZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-13-5-4-6-17(30-20(31)28(3)26-27-30)16(13)12-32-18-8-7-15(11-14(18)2)29-10-9-19(25-29)21(22,23)24/h4-11H,12H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 460.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).