4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one

C11H19N5O — CID 80683192

IUPAC4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCn1cnc(CCNC2CCCNC(=O)C2)n1
InChIInChI=1S/C11H19N5O/c1-16-8-14-10(15-16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17)
InChIKeyKJKYPDFHZJBFBQ-UHFFFAOYSA-N
MW237.31 g/mol
LogP-0.38
Rot. Bonds4

About 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one

4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (PubChem CID 80683192) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
PubChem CID80683192
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
SMILESCn1cnc(CCNC2CCCNC(=O)C2)n1
InChIInChI=1S/C11H19N5O/c1-16-8-14-10(15-16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17)
InChIKeyKJKYPDFHZJBFBQ-UHFFFAOYSA-N
XLogP-0.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The IUPAC name of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one (CID 80683192) is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The canonical SMILES for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is Cn1cnc(CCNC2CCCNC(=O)C2)n1.
What is the InChIKey of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
The InChIKey is KJKYPDFHZJBFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-16-8-14-10(15-16)4-6-12-9-3-2-5-13-11(17)7-9/h8-9,12H,2-7H2,1H3,(H,13,17).
What are the key properties of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one?
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one has a molecular weight of 237.31 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one is sourced from PubChem (CID 80683192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).