(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone

C12H10F3N3O — CID 114685686

IUPAC(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCCCn1nncc1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O/c1-2-3-18-10(6-16-17-18)12(19)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3
InChIKeyKADWRLAGXKZUGK-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.34
Rot. Bonds4

About (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone

(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone (PubChem CID 114685686) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone
PubChem CID114685686
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCCCn1nncc1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O/c1-2-3-18-10(6-16-17-18)12(19)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3
InChIKeyKADWRLAGXKZUGK-UHFFFAOYSA-N
XLogP2.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-propyltriazol-4-yl)-(1,3-thiazol-5-yl)methanone
CID 114686087
2-ethyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 115802313
cyclopenten-1-yl-(3-propyltriazol-4-yl)methanone
CID 103448123
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanol
CID 114684911
(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone
CID 115802353
(3-propyltriazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 105129518
(5-chlorothiophen-2-yl)-(3-propyltriazol-4-yl)methanone
CID 115802433
(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methanone
CID 115802309
3-amino-3-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114692097
1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
(4-methylcyclohexyl)-(3-propyltriazol-4-yl)methanone
CID 114685710
4-amino-1-(3-propyltriazol-4-yl)pentan-1-one
CID 114692018

Frequently Asked Questions

What is the IUPAC name of (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone (CID 114685686) is (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone is CCCn1nncc1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone?
The InChIKey is KADWRLAGXKZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-2-3-18-10(6-16-17-18)12(19)7-4-8(13)11(15)9(14)5-7/h4-6H,2-3H2,1H3.
What are the key properties of (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone?
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone has a molecular weight of 269.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 114685686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).