7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine

C25H30N8S — CID 11705570

IUPAC7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1
InChIInChI=1S/C25H30N8S/c1-17-13-23(32(4)30-17)21-6-5-19-7-9-33(10-8-20(19)14-21)11-12-34-25-29-28-24(31(25)3)22-16-26-18(2)15-27-22/h5-6,13-16H,7-12H2,1-4H3
InChIKeyFJVFFJPYYUVVJU-UHFFFAOYSA-N
MW474.64 g/mol
LogP3.48
Rot. Bonds6

About 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine

7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11705570) has the molecular formula C25H30N8S and a molecular weight of 474.64 g/mol. Its IUPAC name is 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11705570
Molecular FormulaC25H30N8S
Molecular Weight474.64 g/mol
Exact Mass474.23
IUPAC Name7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1
InChIInChI=1S/C25H30N8S/c1-17-13-23(32(4)30-17)21-6-5-19-7-9-33(10-8-20(19)14-21)11-12-34-25-29-28-24(31(25)3)22-16-26-18(2)15-27-22/h5-6,13-16H,7-12H2,1-4H3
InChIKeyFJVFFJPYYUVVJU-UHFFFAOYSA-N
XLogP3.48
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 11705570) is 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)nn5C)cc4CC3)n2C)cn1.
What is the InChIKey of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is FJVFFJPYYUVVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8S/c1-17-13-23(32(4)30-17)21-6-5-19-7-9-33(10-8-20(19)14-21)11-12-34-25-29-28-24(31(25)3)22-16-26-18(2)15-27-22/h5-6,13-16H,7-12H2,1-4H3.
What are the key properties of 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 474.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11705570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).