5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one

C14H19N3O — CID 167610968

IUPAC5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one
SMILESCC(=O)CCCN1NNC(C)=C1c1ccccc1
InChIInChI=1S/C14H19N3O/c1-11(18)7-6-10-17-14(12(2)15-16-17)13-8-4-3-5-9-13/h3-5,8-9,15-16H,6-7,10H2,1-2H3
InChIKeySDZZLURRFWMXTA-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.07
Rot. Bonds5

About 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one

5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one (PubChem CID 167610968) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one
PubChem CID167610968
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one
SMILESCC(=O)CCCN1NNC(C)=C1c1ccccc1
InChIInChI=1S/C14H19N3O/c1-11(18)7-6-10-17-14(12(2)15-16-17)13-8-4-3-5-9-13/h3-5,8-9,15-16H,6-7,10H2,1-2H3
InChIKeySDZZLURRFWMXTA-UHFFFAOYSA-N
XLogP2.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one?
The IUPAC name of 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one (CID 167610968) is 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one.
What is the SMILES notation for 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one?
The canonical SMILES for 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one is CC(=O)CCCN1NNC(C)=C1c1ccccc1.
What is the InChIKey of 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one?
The InChIKey is SDZZLURRFWMXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(18)7-6-10-17-14(12(2)15-16-17)13-8-4-3-5-9-13/h3-5,8-9,15-16H,6-7,10H2,1-2H3.
What are the key properties of 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one?
5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one has a molecular weight of 245.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-4-phenyl-1,2-dihydrotriazol-3-yl)pentan-2-one is sourced from PubChem (CID 167610968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).