1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone

C10H14Cl2N4O — CID 9420904

IUPAC1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)N1CCCCCC1
InChIInChI=1S/C10H14Cl2N4O/c11-9-13-10(12)16(14-9)7-8(17)15-5-3-1-2-4-6-15/h1-7H2
InChIKeyKAPBBAAUMQMVBN-UHFFFAOYSA-N
MW277.15 g/mol
LogP1.99
Rot. Bonds2

About 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone

1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone (PubChem CID 9420904) has the molecular formula C10H14Cl2N4O and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone
PubChem CID9420904
Molecular FormulaC10H14Cl2N4O
Molecular Weight277.15 g/mol
Exact Mass276.05
IUPAC Name1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)N1CCCCCC1
InChIInChI=1S/C10H14Cl2N4O/c11-9-13-10(12)16(14-9)7-8(17)15-5-3-1-2-4-6-15/h1-7H2
InChIKeyKAPBBAAUMQMVBN-UHFFFAOYSA-N
XLogP1.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone (CID 9420904) is 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1nc(Cl)nc1Cl)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is KAPBBAAUMQMVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N4O/c11-9-13-10(12)16(14-9)7-8(17)15-5-3-1-2-4-6-15/h1-7H2.
What are the key properties of 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 277.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3,5-dichloro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9420904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).