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

C21H21N5O2S — CID 122413878

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2ncsc2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H21N5O2S/c1-13-6-5-7-18(26-21(27)25(4)23-24-26)17(13)11-28-19-9-8-16(10-14(19)2)20-15(3)29-12-22-20/h5-10,12H,11H2,1-4H3
InChIKeyJKOUOZZKAYHHQF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.59
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 122413878) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID122413878
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2ncsc2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H21N5O2S/c1-13-6-5-7-18(26-21(27)25(4)23-24-26)17(13)11-28-19-9-8-16(10-14(19)2)20-15(3)29-12-22-20/h5-10,12H,11H2,1-4H3
InChIKeyJKOUOZZKAYHHQF-UHFFFAOYSA-N
XLogP3.59
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 122413878) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one is Cc1cc(-c2ncsc2C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is JKOUOZZKAYHHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-6-5-7-18(26-21(27)25(4)23-24-26)17(13)11-28-19-9-8-16(10-14(19)2)20-15(3)29-12-22-20/h5-10,12H,11H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 407.50 g/mol, XLogP of 3.59, 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-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 122413878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).