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

C27H30F2N6S — CID 11555265

IUPAC3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIInChI=1S/C27H30F2N6S/c1-18-15-25(34(3)32-18)21-6-5-19-9-12-35(13-10-20(19)16-21)11-4-14-36-27-31-30-26(33(27)2)22-7-8-23(28)24(29)17-22/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyKEOZDNQHXGUGES-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.05
Rot. Bonds7

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

3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11555265) has the molecular formula C27H30F2N6S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11555265
Molecular FormulaC27H30F2N6S
Molecular Weight508.64 g/mol
Exact Mass508.22
IUPAC Name3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1
InChIInChI=1S/C27H30F2N6S/c1-18-15-25(34(3)32-18)21-6-5-19-9-12-35(13-10-20(19)16-21)11-4-14-36-27-31-30-26(33(27)2)22-7-8-23(28)24(29)17-22/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyKEOZDNQHXGUGES-UHFFFAOYSA-N
XLogP5.05
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(3-((4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl)thio)propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11584660
(2R,3S)-5-[3-[[5-(2,6-dimethyl-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304542
CID 121304705
CID 121304705
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
3-Ethyl-1-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydropyrazolo[5,4-h][3]benzazepine
CID 11569996
CID 11584694
CID 11584694
7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(1-methyl-3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11663999
7-(2,5-Dimethylpyrazol-3-yl)-3-[2-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 11678080
7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2-{[4-methyl-5-(5-methyl-2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}ethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11705570
3-(2-{[5-(3,4-difluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}ethyl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11705929
7-(2,5-Dimethylpyrazol-3-yl)-3-[3-[[4-methyl-5-(3-methylisoquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 44454190
3-(allylthio)-5-[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]-4-methyl-4H-1,2,4-triazole
CID 2745000

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 11555265) is 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1.
What is the InChIKey of 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is KEOZDNQHXGUGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6S/c1-18-15-25(34(3)32-18)21-6-5-19-9-12-35(13-10-20(19)16-21)11-4-14-36-27-31-30-26(33(27)2)22-7-8-23(28)24(29)17-22/h5-8,15-17H,4,9-14H2,1-3H3.
What are the key properties of 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 508.64 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11555265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).