[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone

C22H23ClN4O — CID 25279493

IUPAC[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2Cl)nn1)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C22H23ClN4O/c23-20-11-5-4-9-19(20)15-27-16-21(24-25-27)22(28)26-13-6-10-18(12-14-26)17-7-2-1-3-8-17/h1-5,7-9,11,16,18H,6,10,12-15H2/t18-/m0/s1
InChIKeyYXKZPGOVYHWWGZ-SFHVURJKSA-N
MW394.91 g/mol
LogP4.39
Rot. Bonds4

About [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone

[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone (PubChem CID 25279493) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
PubChem CID25279493
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2Cl)nn1)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C22H23ClN4O/c23-20-11-5-4-9-19(20)15-27-16-21(24-25-27)22(28)26-13-6-10-18(12-14-26)17-7-2-1-3-8-17/h1-5,7-9,11,16,18H,6,10,12-15H2/t18-/m0/s1
InChIKeyYXKZPGOVYHWWGZ-SFHVURJKSA-N
XLogP4.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029
[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 26407162
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 42394571
1-[(2-chlorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]triazole-4-carboxamide
CID 26391382
(1-benzyltriazol-4-yl)-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 86903514
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone (CID 25279493) is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone is O=C(c1cn(Cc2ccccc2Cl)nn1)N1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The InChIKey is YXKZPGOVYHWWGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-20-11-5-4-9-19(20)15-27-16-21(24-25-27)22(28)26-13-6-10-18(12-14-26)17-7-2-1-3-8-17/h1-5,7-9,11,16,18H,6,10,12-15H2/t18-/m0/s1.
What are the key properties of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone has a molecular weight of 394.91 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone is sourced from PubChem (CID 25279493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).