2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one

C10H15N3O — CID 56696142

IUPAC2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1Cn1cnnc1
InChIInChI=1S/C10H15N3O/c14-10-5-3-1-2-4-9(10)6-13-7-11-12-8-13/h7-9H,1-6H2
InChIKeyLSHMDRKQRKAYHL-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.43
Rot. Bonds2

About 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one

2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one (PubChem CID 56696142) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
PubChem CID56696142
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCCC1Cn1cnnc1
InChIInChI=1S/C10H15N3O/c14-10-5-3-1-2-4-9(10)6-13-7-11-12-8-13/h7-9H,1-6H2
InChIKeyLSHMDRKQRKAYHL-UHFFFAOYSA-N
XLogP1.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexyl-2-(1h-1,2,4-triazol-1-yl) ethan-1-one
CID 86163285
2-(1H-1,2,4-triazol-1-ylmethyl)cyclohexanone
CID 3258974
2-(1H-1,2,4-triazol-1-ylmethyl)cycloheptanone
CID 3944012
2-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanone
CID 14348174
2-(1,2,4-Triazol-4-ylmethyl)cyclohexan-1-one
CID 59088685
1-[4-(1,2,4-Triazol-4-yl)cyclohexyl]ethanone
CID 59689002
3-(1,2,4-Triazol-1-ylmethyl)hexadecan-2-one
CID 70426266
3-(1,2,4-Triazol-4-ylmethyl)heptan-4-one
CID 142233781
7,8,8-Trimethyl-4-(1,2,4-triazol-1-yl)nonan-2-one
CID 174427137
(2R)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
CID 1240837
(2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
CID 1240838
(2R)-2-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-one
CID 6938782

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one (CID 56696142) is 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The canonical SMILES for 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one is O=C1CCCCCC1Cn1cnnc1.
What is the InChIKey of 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The InChIKey is LSHMDRKQRKAYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c14-10-5-3-1-2-4-9(10)6-13-7-11-12-8-13/h7-9H,1-6H2.
What are the key properties of 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one has a molecular weight of 193.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 56696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).