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

C24H28N6OS — CID 118409279

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cnn(CC(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H28N6OS/c1-16(2)13-29-14-20(12-25-29)19-9-10-23(18(4)11-19)32-15-21-17(3)7-6-8-22(21)30-24(31)28(5)26-27-30/h6-12,14,16H,13,15H2,1-5H3
InChIKeyBZJKUPFCRKTSAF-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.39
Rot. Bonds7

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409279) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409279
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cnn(CC(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H28N6OS/c1-16(2)13-29-14-20(12-25-29)19-9-10-23(18(4)11-19)32-15-21-17(3)7-6-8-22(21)30-24(31)28(5)26-27-30/h6-12,14,16H,13,15H2,1-5H3
InChIKeyBZJKUPFCRKTSAF-UHFFFAOYSA-N
XLogP4.39
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409279) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is Cc1cc(-c2cnn(CC(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is BZJKUPFCRKTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-16(2)13-29-14-20(12-25-29)19-9-10-23(18(4)11-19)32-15-21-17(3)7-6-8-22(21)30-24(31)28(5)26-27-30/h6-12,14,16H,13,15H2,1-5H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 448.60 g/mol, XLogP of 4.39, 7 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-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).