2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C11H14F3N5O2 — CID 51077503

IUPAC2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CN1CCCCCC1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)9-16-10(18-17-9)15-7(20)6-19-5-3-1-2-4-8(19)21/h1-6H2,(H2,15,16,17,18,20)
InChIKeyYVKDFWVTNRJNID-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.16
Rot. Bonds3

About 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 51077503) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID51077503
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC Name2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CN1CCCCCC1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5O2/c12-11(13,14)9-16-10(18-17-9)15-7(20)6-19-5-3-1-2-4-8(19)21/h1-6H2,(H2,15,16,17,18,20)
InChIKeyYVKDFWVTNRJNID-UHFFFAOYSA-N
XLogP1.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 51077503) is 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(CN1CCCCCC1=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is YVKDFWVTNRJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c12-11(13,14)9-16-10(18-17-9)15-7(20)6-19-5-3-1-2-4-8(19)21/h1-6H2,(H2,15,16,17,18,20).
What are the key properties of 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 305.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 51077503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).