3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one

C22H22ClN5O2S — CID 16598149

IUPAC3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
SMILESCc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2N)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3
InChIKeyIVCUHKQMICOLAZ-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.93
Rot. Bonds4

About 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one

3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one (PubChem CID 16598149) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
PubChem CID16598149
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
SMILESCc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2N)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3
InChIKeyIVCUHKQMICOLAZ-UHFFFAOYSA-N
XLogP3.93
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The IUPAC name of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one (CID 16598149) is 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one is Cc1ccc(-c2nnc(SC3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The InChIKey is IVCUHKQMICOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-14-5-7-15(8-6-14)19-25-26-22(28(19)24)31-18-4-2-3-13-27(21(18)30)20(29)16-9-11-17(23)12-10-16/h5-12,18H,2-4,13,24H2,1H3.
What are the key properties of 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one has a molecular weight of 455.97 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one is sourced from PubChem (CID 16598149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).