3-(1,2,4-triazol-1-yl)cycloheptan-1-one

C9H13N3O — CID 101434259

IUPAC3-(1,2,4-triazol-1-yl)cycloheptan-1-one
SMILESO=C1CCCCC(n2cncn2)C1
InChIInChI=1S/C9H13N3O/c13-9-4-2-1-3-8(5-9)12-7-10-6-11-12/h6-8H,1-5H2
InChIKeyYBRPXADGEGTRDW-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.35
Rot. Bonds1

About 3-(1,2,4-triazol-1-yl)cycloheptan-1-one

3-(1,2,4-triazol-1-yl)cycloheptan-1-one (PubChem CID 101434259) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)cycloheptan-1-one
PubChem CID101434259
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(1,2,4-triazol-1-yl)cycloheptan-1-one
SMILESO=C1CCCCC(n2cncn2)C1
InChIInChI=1S/C9H13N3O/c13-9-4-2-1-3-8(5-9)12-7-10-6-11-12/h6-8H,1-5H2
InChIKeyYBRPXADGEGTRDW-UHFFFAOYSA-N
XLogP1.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24949206
3-(1H-1,2,4-triazol-1-yl)cyclohexan-1-one
CID 79618100
(3R)-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
CID 130031924
3-(1,2,4-Triazol-1-yl)heptanal
CID 134999485
3-(1,2,4-Triazol-1-yl)decanal
CID 134999486
2-(1H-1,2,4-triazol-1-ylmethyl)cyclohexanone
CID 3258974
2-(1H-1,2,4-triazol-1-ylmethyl)cycloheptanone
CID 3944012
2-(1,2,4-Triazol-1-yl)cycloheptanone
CID 13577001
1-(1,2,4-Triazol-1-yl)hexan-2-one
CID 14223066
2-(1,2,4-Triazol-1-yl)cyclohexanone
CID 14811609
1-(1,2,4-Triazol-1-yl)octan-3-one
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1-(1,2,4-Triazol-1-yl)heptan-2-one
CID 21802387

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)cycloheptan-1-one (CID 101434259) is 3-(1,2,4-triazol-1-yl)cycloheptan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)cycloheptan-1-one is O=C1CCCCC(n2cncn2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)cycloheptan-1-one?
The InChIKey is YBRPXADGEGTRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-4-2-1-3-8(5-9)12-7-10-6-11-12/h6-8H,1-5H2.
What are the key properties of 3-(1,2,4-triazol-1-yl)cycloheptan-1-one?
3-(1,2,4-triazol-1-yl)cycloheptan-1-one has a molecular weight of 179.22 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)cycloheptan-1-one is sourced from PubChem (CID 101434259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).