5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine

C11H12Cl2N4 — CID 123854387

IUPAC5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
SMILESCCC1=CN=C(Cl)C(c2ncn(C)n2)=C(Cl)C1
InChIInChI=1S/C11H12Cl2N4/c1-3-7-4-8(12)9(10(13)14-5-7)11-15-6-17(2)16-11/h5-6H,3-4H2,1-2H3
InChIKeyRZQFJBABDQRDME-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.10
Rot. Bonds2

About 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine

5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine (PubChem CID 123854387) has the molecular formula C11H12Cl2N4 and a molecular weight of 271.15 g/mol. Its IUPAC name is 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine.

Molecular Properties

Compound Name5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
PubChem CID123854387
Molecular FormulaC11H12Cl2N4
Molecular Weight271.15 g/mol
Exact Mass270.04
IUPAC Name5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
SMILESCCC1=CN=C(Cl)C(c2ncn(C)n2)=C(Cl)C1
InChIInChI=1S/C11H12Cl2N4/c1-3-7-4-8(12)9(10(13)14-5-7)11-15-6-17(2)16-11/h5-6H,3-4H2,1-2H3
InChIKeyRZQFJBABDQRDME-UHFFFAOYSA-N
XLogP3.10
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-Dimethyl-9-methylidene-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 21827471
6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine
CID 166980496
5-(3-Chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
CID 130530045
5-(3-Chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
CID 130530047
5-(3-Chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole
CID 130530054
5-(3-Chlorocyclopenten-1-yl)-1-propyl-1,2,4-triazole
CID 130530658

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine?
The IUPAC name of 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine (CID 123854387) is 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine.
What is the SMILES notation for 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine?
The canonical SMILES for 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine is CCC1=CN=C(Cl)C(c2ncn(C)n2)=C(Cl)C1.
What is the InChIKey of 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine?
The InChIKey is RZQFJBABDQRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4/c1-3-7-4-8(12)9(10(13)14-5-7)11-15-6-17(2)16-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine?
5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine has a molecular weight of 271.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine is sourced from PubChem (CID 123854387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).