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

C22H24N6OS — CID 118409256

IUPAC1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCCn1cc(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)cn1
InChIInChI=1S/C22H24N6OS/c1-5-27-13-18(12-23-27)17-9-10-21(16(3)11-17)30-14-19-15(2)7-6-8-20(19)28-22(29)26(4)24-25-28/h6-13H,5,14H2,1-4H3
InChIKeyRIEBMZBDOUEVFF-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.76
Rot. Bonds6

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

1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118409256) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118409256
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCCn1cc(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)cn1
InChIInChI=1S/C22H24N6OS/c1-5-27-13-18(12-23-27)17-9-10-21(16(3)11-17)30-14-19-15(2)7-6-8-20(19)28-22(29)26(4)24-25-28/h6-13H,5,14H2,1-4H3
InChIKeyRIEBMZBDOUEVFF-UHFFFAOYSA-N
XLogP3.76
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-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-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118409256) is 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is CCn1cc(-c2ccc(SCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)cn1.
What is the InChIKey of 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is RIEBMZBDOUEVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-5-27-13-18(12-23-27)17-9-10-21(16(3)11-17)30-14-19-15(2)7-6-8-20(19)28-22(29)26(4)24-25-28/h6-13H,5,14H2,1-4H3.
What are the key properties of 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 420.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1-ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118409256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).