1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone

C17H14F2N4O — CID 58191734

IUPAC1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2nnn(-c3ccc(F)c(F)c3)c2C)ccn1
InChIInChI=1S/C17H14F2N4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-14(18)15(19)9-13/h3-7,9H,8H2,1-2H3
InChIKeyBBGYCVVAKFCNIP-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.98
Rot. Bonds4

About 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone

1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone (PubChem CID 58191734) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
PubChem CID58191734
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2nnn(-c3ccc(F)c(F)c3)c2C)ccn1
InChIInChI=1S/C17H14F2N4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-14(18)15(19)9-13/h3-7,9H,8H2,1-2H3
InChIKeyBBGYCVVAKFCNIP-UHFFFAOYSA-N
XLogP2.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
(4-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681682
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)ethanone
CID 45484889
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
CID 45484897
N-isopropyl-N-methyl-4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzamide
CID 45484905
cyclopropyl(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)methanone
CID 45484920
3-Pyridin-3-ylbenzo[f]benzotriazole-4,9-dione
CID 162675107
N-ethyl-2-[(4-fluorophenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164612794
2-Benzyl-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164614550
N-ethyl-2-[(2-fluorophenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164618735
N-ethyl-2-[(3-fluorophenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164620509
(2-Fluorophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681677

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone (CID 58191734) is 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone is Cc1cc(CC(=O)c2nnn(-c3ccc(F)c(F)c3)c2C)ccn1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The InChIKey is BBGYCVVAKFCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-14(18)15(19)9-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone has a molecular weight of 328.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 58191734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).