[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C17H23N5O — CID 70752814

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C17H23N5O/c1-21(2)15-5-3-4-10-22(11-15)17(23)14-8-6-13(7-9-14)16-18-12-19-20-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyJKRHBCVGSRCTGB-HNNXBMFYSA-N
MW313.40 g/mol
LogP2.03
Rot. Bonds3

About [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 70752814) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID70752814
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCN(C)[C@H]1CCCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C17H23N5O/c1-21(2)15-5-3-4-10-22(11-15)17(23)14-8-6-13(7-9-14)16-18-12-19-20-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyJKRHBCVGSRCTGB-HNNXBMFYSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727323
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95727322
[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
CID 154891370
[(3R)-3-(dimethylamino)piperidin-1-yl]-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methanone
CID 126424546
[4-(4-aminoquinolin-6-yl)phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
CID 122572045
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[3-(dimethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63616448
(2,4-dimethylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 86796972
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 70752814) is [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is CN(C)[C@H]1CCCCN(C(=O)c2ccc(-c3ncn[nH]3)cc2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is JKRHBCVGSRCTGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21(2)15-5-3-4-10-22(11-15)17(23)14-8-6-13(7-9-14)16-18-12-19-20-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70752814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).