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

C20H20N6OS — CID 118409260

IUPAC1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2cccn2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H20N6OS/c1-14-6-4-7-18(26-20(27)24(3)22-23-26)17(14)13-28-19-9-8-16(12-15(19)2)25-11-5-10-21-25/h4-12H,13H2,1-3H3
InChIKeyMOMSWMNJDXTRSE-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.06
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409260) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409260
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-n2cccn2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C20H20N6OS/c1-14-6-4-7-18(26-20(27)24(3)22-23-26)17(14)13-28-19-9-8-16(12-15(19)2)25-11-5-10-21-25/h4-12H,13H2,1-3H3
InChIKeyMOMSWMNJDXTRSE-UHFFFAOYSA-N
XLogP3.06
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.06
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-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409260) is 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one is Cc1cc(-n2cccn2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is MOMSWMNJDXTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-6-4-7-18(26-20(27)24(3)22-23-26)17(14)13-28-19-9-8-16(12-15(19)2)25-11-5-10-21-25/h4-12H,13H2,1-3H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 392.49 g/mol, XLogP of 3.06, 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-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).