9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine

C15H15ClN6O — CID 58204526

IUPAC9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1nc2n(n1)CCOc1cc(Cl)ccc1-2
InChIInChI=1S/C15H15ClN6O/c1-9(2)22-15(17-8-18-22)13-19-14-11-4-3-10(16)7-12(11)23-6-5-21(14)20-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyUXNCNBABSKOOFR-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.83
Rot. Bonds2

About 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine

9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine (PubChem CID 58204526) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine
PubChem CID58204526
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine
SMILESCC(C)n1ncnc1-c1nc2n(n1)CCOc1cc(Cl)ccc1-2
InChIInChI=1S/C15H15ClN6O/c1-9(2)22-15(17-8-18-22)13-19-14-11-4-3-10(16)7-12(11)23-6-5-21(14)20-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyUXNCNBABSKOOFR-UHFFFAOYSA-N
XLogP2.83
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-propyl)-propyl-amine
CID 11350066
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-ethyl-pentyl)-propyl-amine
CID 11383383
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-ethyl-(1-phenyl-propyl)-amine
CID 11429073
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-isopropyl-2-methyl-propyl)-propyl-amine
CID 11440355
sec-Butyl-[5-(4-chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-amine
CID 11450550
10-[(4-Chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 46837584
3-(4-chloro-2-methoxyphenyl)-5-[(3S)-3-methoxypyrrolidin-1-yl]-4-methyl-1,2,4-triazole
CID 137972757
10-Fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,4,2]diazaborolo[1,5-d][1,4]benzoxazepine
CID 123458601
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine
CID 11212114
3-[1-[2-(4-Chlorophenyl)ethyl]piperidin-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 9844370
9-Chloro-5,6-dihydrobenzo[f][1,2,4]triazolo[1,5-d][1,4]oxazepine-2-carboxamide
CID 58204308

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine (CID 58204526) is 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine is CC(C)n1ncnc1-c1nc2n(n1)CCOc1cc(Cl)ccc1-2.
What is the InChIKey of 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine?
The InChIKey is UXNCNBABSKOOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-9(2)22-15(17-8-18-22)13-19-14-11-4-3-10(16)7-12(11)23-6-5-21(14)20-13/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine?
9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine has a molecular weight of 330.78 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 58204526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).