(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane

C15H18N4O — CID 138970662

IUPAC(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane
SMILESC=C[C@H]1CN[C@@H](c2ccc(-n3cncn3)cc2)COC1
InChIInChI=1S/C15H18N4O/c1-2-12-7-17-15(9-20-8-12)13-3-5-14(6-4-13)19-11-16-10-18-19/h2-6,10-12,15,17H,1,7-9H2/t12-,15+/m0/s1
InChIKeyCRTFMQRIBWZETM-SWLSCSKDSA-N
MW270.34 g/mol
LogP1.73
Rot. Bonds3

About (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane

(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane (PubChem CID 138970662) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane.

Molecular Properties

Compound Name(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane
PubChem CID138970662
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane
SMILESC=C[C@H]1CN[C@@H](c2ccc(-n3cncn3)cc2)COC1
InChIInChI=1S/C15H18N4O/c1-2-12-7-17-15(9-20-8-12)13-3-5-14(6-4-13)19-11-16-10-18-19/h2-6,10-12,15,17H,1,7-9H2/t12-,15+/m0/s1
InChIKeyCRTFMQRIBWZETM-SWLSCSKDSA-N
XLogP1.73
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51074664
1-(3-Propan-2-yloxypropyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 53517147
1-[3-(2-Methylpropoxy)propyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 53517467
1-(3-Ethoxypropyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 53517637
1-[1-(2-Methylpropoxy)propan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 72010340
N-[3-fluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 134589370
N-[3,5-difluoro-4-(oxolan-3-yl)phenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 134589500
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine
CID 47030610
(2R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethanamine
CID 52174735
(2S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethanamine
CID 52174737
(2R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethanamine
CID 52174739
(2S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethanamine
CID 52174741

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane?
The IUPAC name of (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane (CID 138970662) is (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane.
What is the SMILES notation for (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane?
The canonical SMILES for (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane is C=C[C@H]1CN[C@@H](c2ccc(-n3cncn3)cc2)COC1.
What is the InChIKey of (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane?
The InChIKey is CRTFMQRIBWZETM-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-12-7-17-15(9-20-8-12)13-3-5-14(6-4-13)19-11-16-10-18-19/h2-6,10-12,15,17H,1,7-9H2/t12-,15+/m0/s1.
What are the key properties of (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane?
(3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane has a molecular weight of 270.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-ethenyl-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-oxazepane is sourced from PubChem (CID 138970662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).