1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one

C14H17N3O2 — CID 2199993

IUPAC1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCn1cncn1
InChIInChI=1S/C14H17N3O2/c1-2-13(18)12-6-3-4-7-14(12)19-9-5-8-17-11-15-10-16-17/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyBLWNJPIINVSCNA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.34
Rot. Bonds7

About 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one

1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one (PubChem CID 2199993) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one
PubChem CID2199993
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCn1cncn1
InChIInChI=1S/C14H17N3O2/c1-2-13(18)12-6-3-4-7-14(12)19-9-5-8-17-11-15-10-16-17/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyBLWNJPIINVSCNA-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-{2-[4-(1H-1,2,4-triazol-1-yl)butoxy]phenyl}-1-propanone oxalate
CID 2949203
1-{4-[2-(1H-1,2,4-triazol-1-yl)ethoxy]phenyl}-1-propanone
CID 976083
4-{4-[4-(1H-1,2,4-triazol-1-yl)butoxy]phenyl}-2-butanone
CID 2199248
7-(1,2,4-Triazol-1-ylmethyl)chromen-4-one
CID 44421551
3-(1,2,4-Triazol-4-yl)-2,3-dihydrochromen-4-one
CID 15530088
2,3-Dihydro-3-(1h-1,2,4-triazol-1-yl)chromone
CID 15906358
1-(4-Methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 13816005
2-Propen-1-one, 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-
CID 3007410
3-Hydroxy-2-(1H-1,2,4-triazol-1-yl)-4'-methoxypropiophenone
CID 3007423
3-Methoxy-2-(1H-1,2,4-triazol-1-yl)-4'-methoxypropiophenone
CID 3007424
3-(1,2,4-Triazol-4-yl)chromen-4-one
CID 44410142
2-Methyl-3-(1,2,4-triazol-4-yl)chromen-4-one
CID 44410263

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one (CID 2199993) is 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one is CCC(=O)c1ccccc1OCCCn1cncn1.
What is the InChIKey of 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one?
The InChIKey is BLWNJPIINVSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-13(18)12-6-3-4-7-14(12)19-9-5-8-17-11-15-10-16-17/h3-4,6-7,10-11H,2,5,8-9H2,1H3.
What are the key properties of 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one?
1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one has a molecular weight of 259.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]propan-1-one is sourced from PubChem (CID 2199993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).