1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H24N6OS — CID 118409281

IUPAC1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2ncc(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H24N6OS/c1-14-7-6-8-20(28-22(29)26(5)24-25-28)19(14)13-30-21-10-9-18(11-15(21)2)27-17(4)16(3)12-23-27/h6-12H,13H2,1-5H3
InChIKeyPAINEFUBNAWLAE-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.68
Rot. Bonds5

About 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118409281) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118409281
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2ncc(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H24N6OS/c1-14-7-6-8-20(28-22(29)26(5)24-25-28)19(14)13-30-21-10-9-18(11-15(21)2)27-17(4)16(3)12-23-27/h6-12H,13H2,1-5H3
InChIKeyPAINEFUBNAWLAE-UHFFFAOYSA-N
XLogP3.68
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118409281) is 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-n2ncc(C)c2C)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is PAINEFUBNAWLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-14-7-6-8-20(28-22(29)26(5)24-25-28)19(14)13-30-21-10-9-18(11-15(21)2)27-17(4)16(3)12-23-27/h6-12H,13H2,1-5H3.
What are the key properties of 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 420.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4,5-dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118409281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).