[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone

C14H16ClN5O2 — CID 134279236

IUPAC[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCNO1
InChIInChI=1S/C14H16ClN5O2/c1-10-9-19(7-6-18-22-10)14(21)12-8-11(15)2-3-13(12)20-16-4-5-17-20/h2-5,8,10,18H,6-7,9H2,1H3/t10-/m0/s1
InChIKeySCVSFSGQEIVRON-JTQLQIEISA-N
MW321.77 g/mol
LogP1.29
Rot. Bonds2

About [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone (PubChem CID 134279236) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
PubChem CID134279236
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCNO1
InChIInChI=1S/C14H16ClN5O2/c1-10-9-19(7-6-18-22-10)14(21)12-8-11(15)2-3-13(12)20-16-4-5-17-20/h2-5,8,10,18H,6-7,9H2,1H3/t10-/m0/s1
InChIKeySCVSFSGQEIVRON-JTQLQIEISA-N
XLogP1.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone with MolForge

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Related Compounds

(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279376
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
(5-chloro-2-hydrazinylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 62247369
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone (CID 134279236) is [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone is C[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCNO1.
What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone?
The InChIKey is SCVSFSGQEIVRON-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-10-9-19(7-6-18-22-10)14(21)12-8-11(15)2-3-13(12)20-16-4-5-17-20/h2-5,8,10,18H,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone?
[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone has a molecular weight of 321.77 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone is sourced from PubChem (CID 134279236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).