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

C10H15N3O — CID 1240838

IUPAC(2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Cn1cnnc1
InChIInChI=1S/C10H15N3O/c14-10-5-3-1-2-4-9(10)6-13-7-11-12-8-13/h7-9H,1-6H2/t9-/m0/s1
InChIKeyLSHMDRKQRKAYHL-VIFPVBQESA-N
MW193.25 g/mol
LogP1.43
Rot. Bonds2

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

(2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one (PubChem CID 1240838) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
PubChem CID1240838
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name(2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Cn1cnnc1
InChIInChI=1S/C10H15N3O/c14-10-5-3-1-2-4-9(10)6-13-7-11-12-8-13/h7-9H,1-6H2/t9-/m0/s1
InChIKeyLSHMDRKQRKAYHL-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The IUPAC name of (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one (CID 1240838) is (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The canonical SMILES for (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one is O=C1CCCCC[C@H]1Cn1cnnc1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
The InChIKey is LSHMDRKQRKAYHL-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one?
(2S)-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 (2S)-2-(1,2,4-triazol-4-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 1240838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).