1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one

C21H22FN3O — CID 159009717

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C21H22FN3O/c1-2-3-7-19-15-25(24-23-19)20-10-8-16(9-11-20)13-21(26)14-17-5-4-6-18(22)12-17/h4-6,8-12,15H,2-3,7,13-14H2,1H3
InChIKeyMCIOMZQAPRYHOJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one

1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one (PubChem CID 159009717) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
PubChem CID159009717
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
SMILESCCCCc1cn(-c2ccc(CC(=O)Cc3cccc(F)c3)cc2)nn1
InChIInChI=1S/C21H22FN3O/c1-2-3-7-19-15-25(24-23-19)20-10-8-16(9-11-20)13-21(26)14-17-5-4-6-18(22)12-17/h4-6,8-12,15H,2-3,7,13-14H2,1H3
InChIKeyMCIOMZQAPRYHOJ-UHFFFAOYSA-N
XLogP4.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one (CID 159009717) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one is CCCCc1cn(-c2ccc(CC(=O)Cc3cccc(F)c3)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one?
The InChIKey is MCIOMZQAPRYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-2-3-7-19-15-25(24-23-19)20-10-8-16(9-11-20)13-21(26)14-17-5-4-6-18(22)12-17/h4-6,8-12,15H,2-3,7,13-14H2,1H3.
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one has a molecular weight of 351.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one is sourced from PubChem (CID 159009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).