1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C18H23ClN4O — CID 95980469

IUPAC1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O/c19-16-9-7-15(8-10-16)17-5-2-1-3-12-23(17)18(24)6-4-11-22-14-20-13-21-22/h7-10,13-14,17H,1-6,11-12H2/t17-/m1/s1
InChIKeyLXKOYYBCBYUVSQ-QGZVFWFLSA-N
MW346.86 g/mol
LogP3.86
Rot. Bonds5

About 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95980469) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95980469
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O/c19-16-9-7-15(8-10-16)17-5-2-1-3-12-23(17)18(24)6-4-11-22-14-20-13-21-22/h7-10,13-14,17H,1-6,11-12H2/t17-/m1/s1
InChIKeyLXKOYYBCBYUVSQ-QGZVFWFLSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94630935
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739
1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70728489
N-[[6-[(2S)-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl]pyrazin-2-yl]methyl]acetamide
CID 125020334
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94058325
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 95980469) is 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCCC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is LXKOYYBCBYUVSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-16-9-7-15(8-10-16)17-5-2-1-3-12-23(17)18(24)6-4-11-22-14-20-13-21-22/h7-10,13-14,17H,1-6,11-12H2/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 346.86 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95980469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).