4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one

C12H19N3O — CID 83261652

IUPAC4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
SMILESCCCn1ncnc1CC1CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-2-7-15-12(13-9-14-15)8-10-3-5-11(16)6-4-10/h9-10H,2-8H2,1H3
InChIKeyHDAAARYBTPUDHU-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds4

About 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one

4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one (PubChem CID 83261652) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
PubChem CID83261652
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
SMILESCCCn1ncnc1CC1CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-2-7-15-12(13-9-14-15)8-10-3-5-11(16)6-4-10/h9-10H,2-8H2,1H3
InChIKeyHDAAARYBTPUDHU-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one (CID 83261652) is 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one is CCCn1ncnc1CC1CCC(=O)CC1.
What is the InChIKey of 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The InChIKey is HDAAARYBTPUDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-7-15-12(13-9-14-15)8-10-3-5-11(16)6-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 83261652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).