1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C23H26FN5OS — CID 87042201

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FN5OS/c1-17-4-2-5-18(16-17)22-25-26-23(31)29(22)13-10-21(30)28-12-3-11-27(14-15-28)20-8-6-19(24)7-9-20/h2,4-9,16H,3,10-15H2,1H3,(H,26,31)
InChIKeyNTKGHFAWTKPQMW-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 87042201) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
PubChem CID87042201
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FN5OS/c1-17-4-2-5-18(16-17)22-25-26-23(31)29(22)13-10-21(30)28-12-3-11-27(14-15-28)20-8-6-19(24)7-9-20/h2,4-9,16H,3,10-15H2,1H3,(H,26,31)
InChIKeyNTKGHFAWTKPQMW-UHFFFAOYSA-N
XLogP4.18
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55955669
tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
CID 31122031
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 37016178
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 86868642
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 78843642
1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
CID 24540790
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 70736702
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 31952344
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 87042201) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The InChIKey is NTKGHFAWTKPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-17-4-2-5-18(16-17)22-25-26-23(31)29(22)13-10-21(30)28-12-3-11-27(14-15-28)20-8-6-19(24)7-9-20/h2,4-9,16H,3,10-15H2,1H3,(H,26,31).
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 439.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 87042201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).