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

C26H28F2N6S — CID 11705929

IUPAC3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIInChI=1S/C26H28F2N6S/c1-17-14-24(33(3)31-17)20-5-4-18-8-10-34(11-9-19(18)15-20)12-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyXHYYPLOOWDKARF-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.66
Rot. Bonds6

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

3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11705929) has the molecular formula C26H28F2N6S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11705929
Molecular FormulaC26H28F2N6S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIInChI=1S/C26H28F2N6S/c1-17-14-24(33(3)31-17)20-5-4-18-8-10-34(11-9-19(18)15-20)12-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyXHYYPLOOWDKARF-UHFFFAOYSA-N
XLogP4.66
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 11705929) is 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1.
What is the InChIKey of 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is XHYYPLOOWDKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6S/c1-17-14-24(33(3)31-17)20-5-4-18-8-10-34(11-9-19(18)15-20)12-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 494.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11705929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).