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

C23H26N6OS — CID 118409265

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N6OS/c1-14-8-7-9-21(29-23(30)27(6)25-26-29)20(14)13-31-22-11-10-19(12-15(22)2)28-18(5)16(3)17(4)24-28/h7-12H,13H2,1-6H3
InChIKeySTNNESUEAYNUIV-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.99
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409265) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409265
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N6OS/c1-14-8-7-9-21(29-23(30)27(6)25-26-29)20(14)13-31-22-11-10-19(12-15(22)2)28-18(5)16(3)17(4)24-28/h7-12H,13H2,1-6H3
InChIKeySTNNESUEAYNUIV-UHFFFAOYSA-N
XLogP3.99
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[3-methyl-2-[[2-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409259
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-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 123885797
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-methylethanimidothioate
CID 159164165
1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140681027
S-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl] N,N-dimethylcarbamothioate
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1-[2-[[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-chlorophenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236387
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 123768391
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-formamidomethanimidothioate
CID 166942356
1-[3-fluoro-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
CID 126515887
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
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1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409265) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is Cc1cc(-n2nc(C)c(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is STNNESUEAYNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-14-8-7-9-21(29-23(30)27(6)25-26-29)20(14)13-31-22-11-10-19(12-15(22)2)28-18(5)16(3)17(4)24-28/h7-12H,13H2,1-6H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 434.57 g/mol, XLogP of 3.99, 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-(3,4,5-trimethylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).