(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C27H27N5O2 — CID 55918131

IUPAC(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H27N5O2/c1-34-24-15-13-22(14-16-24)30-17-8-18-31(20-19-30)27(33)25-28-26(21-9-4-2-5-10-21)32(29-25)23-11-6-3-7-12-23/h2-7,9-16H,8,17-20H2,1H3
InChIKeySPTAZKZQYZDWML-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.30
Rot. Bonds5

About (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918131) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918131
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H27N5O2/c1-34-24-15-13-22(14-16-24)30-17-8-18-31(20-19-30)27(33)25-28-26(21-9-4-2-5-10-21)32(29-25)23-11-6-3-7-12-23/h2-7,9-16H,8,17-20H2,1H3
InChIKeySPTAZKZQYZDWML-UHFFFAOYSA-N
XLogP4.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
[5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91238533
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 50745756
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91556055

Frequently Asked Questions

What is the IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918131) is (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SPTAZKZQYZDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-24-15-13-22(14-16-24)30-17-8-18-31(20-19-30)27(33)25-28-26(21-9-4-2-5-10-21)32(29-25)23-11-6-3-7-12-23/h2-7,9-16H,8,17-20H2,1H3.
What are the key properties of (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).