[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C22H23ClFN5O — CID 86874232

IUPAC[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)nn1-c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O/c1-2-20-25-21(26-29(20)19-7-4-3-6-18(19)23)22(30)28-13-5-12-27(14-15-28)17-10-8-16(24)9-11-17/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyCEEDAVIMLNMZNJ-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.97
Rot. Bonds4

About [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 86874232) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID86874232
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)nn1-c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O/c1-2-20-25-21(26-29(20)19-7-4-3-6-18(19)23)22(30)28-13-5-12-27(14-15-28)17-10-8-16(24)9-11-17/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyCEEDAVIMLNMZNJ-UHFFFAOYSA-N
XLogP3.97
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032429
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]methanone
CID 119376351
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
1-(2-chlorophenyl)-5-ethyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide
CID 71934956
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17480979
(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112436
1-(2-chlorophenyl)-5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 120948347
1-(2-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N,5-diethyl-1,2,4-triazole-3-carboxamide
CID 51129452
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 86874232) is [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is CCc1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)nn1-c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CEEDAVIMLNMZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-2-20-25-21(26-29(20)19-7-4-3-6-18(19)23)22(30)28-13-5-12-27(14-15-28)17-10-8-16(24)9-11-17/h3-4,6-11H,2,5,12-15H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 427.91 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86874232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).