7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

C28H31F3N6S — CID 11584694

IUPAC7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1
InChIInChI=1S/C28H31F3N6S/c1-19-17-25(36(3)34-19)23-6-5-20-11-14-37(15-12-22(20)18-23)13-4-16-38-27-33-32-26(35(27)2)21-7-9-24(10-8-21)28(29,30)31/h5-10,17-18H,4,11-16H2,1-3H3
InChIKeySGLJPXQOJMBPBR-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.79
Rot. Bonds7

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

7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11584694) has the molecular formula C28H31F3N6S and a molecular weight of 540.66 g/mol. Its IUPAC name is 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11584694
Molecular FormulaC28H31F3N6S
Molecular Weight540.66 g/mol
Exact Mass540.23
IUPAC Name7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1
InChIInChI=1S/C28H31F3N6S/c1-19-17-25(36(3)34-19)23-6-5-20-11-14-37(15-12-22(20)18-23)13-4-16-38-27-33-32-26(35(27)2)21-7-9-24(10-8-21)28(29,30)31/h5-10,17-18H,4,11-16H2,1-3H3
InChIKeySGLJPXQOJMBPBR-UHFFFAOYSA-N
XLogP5.79
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-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-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 11584694) is 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)CC3)n(C)n1.
What is the InChIKey of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is SGLJPXQOJMBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6S/c1-19-17-25(36(3)34-19)23-6-5-20-11-14-37(15-12-22(20)18-23)13-4-16-38-27-33-32-26(35(27)2)21-7-9-24(10-8-21)28(29,30)31/h5-10,17-18H,4,11-16H2,1-3H3.
What are the key properties of 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 540.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).