1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

C17H30N4O — CID 131889801

IUPAC1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCCn1nc(CC(C)C)nc1CCN1CCCCCC1=O
InChIInChI=1S/C17H30N4O/c1-4-10-21-16(18-15(19-21)13-14(2)3)9-12-20-11-7-5-6-8-17(20)22/h14H,4-13H2,1-3H3
InChIKeyHETHWSZWXFQALX-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.83
Rot. Bonds7

About 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 131889801) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID131889801
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCCn1nc(CC(C)C)nc1CCN1CCCCCC1=O
InChIInChI=1S/C17H30N4O/c1-4-10-21-16(18-15(19-21)13-14(2)3)9-12-20-11-7-5-6-8-17(20)22/h14H,4-13H2,1-3H3
InChIKeyHETHWSZWXFQALX-UHFFFAOYSA-N
XLogP2.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 131889801) is 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is CCCn1nc(CC(C)C)nc1CCN1CCCCCC1=O.
What is the InChIKey of 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is HETHWSZWXFQALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-4-10-21-16(18-15(19-21)13-14(2)3)9-12-20-11-7-5-6-8-17(20)22/h14H,4-13H2,1-3H3.
What are the key properties of 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 306.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methylpropyl)-2-propyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 131889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).