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

C21H22N6OS — CID 118409282

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1ccn(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1
InChIInChI=1S/C21H22N6OS/c1-14-6-5-7-19(27-21(28)25(4)23-24-27)18(14)13-29-20-9-8-17(12-15(20)2)26-11-10-16(3)22-26/h5-12H,13H2,1-4H3
InChIKeyITPLLIUQZVZFSU-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.37
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409282) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409282
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1ccn(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1
InChIInChI=1S/C21H22N6OS/c1-14-6-5-7-19(27-21(28)25(4)23-24-27)18(14)13-29-20-9-8-17(12-15(20)2)26-11-10-16(3)22-26/h5-12H,13H2,1-4H3
InChIKeyITPLLIUQZVZFSU-UHFFFAOYSA-N
XLogP3.37
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.37
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-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409282) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is Cc1ccn(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)n1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is ITPLLIUQZVZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-6-5-7-19(27-21(28)25(4)23-24-27)18(14)13-29-20-9-8-17(12-15(20)2)26-11-10-16(3)22-26/h5-12H,13H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 406.52 g/mol, XLogP of 3.37, 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-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).