1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole

C17H15F2N3O2S — CID 158267113

IUPAC1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(S(=O)(=O)Cc3cc(F)c(C)cc3F)cc2)nn1
InChIInChI=1S/C17H15F2N3O2S/c1-11-7-17(19)13(8-16(11)18)10-25(23,24)15-5-3-14(4-6-15)22-9-12(2)20-21-22/h3-9H,10H2,1-2H3
InChIKeyAAQIBKPUYZLNPK-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole

1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole (PubChem CID 158267113) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole
PubChem CID158267113
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(S(=O)(=O)Cc3cc(F)c(C)cc3F)cc2)nn1
InChIInChI=1S/C17H15F2N3O2S/c1-11-7-17(19)13(8-16(11)18)10-25(23,24)15-5-3-14(4-6-15)22-9-12(2)20-21-22/h3-9H,10H2,1-2H3
InChIKeyAAQIBKPUYZLNPK-UHFFFAOYSA-N
XLogP3.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(4-methyltriazol-1-yl)aniline
CID 68603836
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
N-(2,5-difluorophenyl)-4-(4-ethyltriazol-1-yl)benzenesulfonamide
CID 141437589
1,5-difluoro-2-methyl-4-(methylsulfonylmethyl)benzene
CID 131983850
2-bromo-6-[[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]methoxy]pyridine
CID 166089592
ethane;1-(4-methoxyphenyl)-4-methyltriazole
CID 143999618
2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide
CID 169367840
4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
CID 64768886
1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole
CID 168526998
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
ethane;2-methyl-5-(4-methyltriazol-1-yl)pyridine
CID 157044082
4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole?
The IUPAC name of 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole (CID 158267113) is 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole.
What is the SMILES notation for 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole?
The canonical SMILES for 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole is Cc1cn(-c2ccc(S(=O)(=O)Cc3cc(F)c(C)cc3F)cc2)nn1.
What is the InChIKey of 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole?
The InChIKey is AAQIBKPUYZLNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-11-7-17(19)13(8-16(11)18)10-25(23,24)15-5-3-14(4-6-15)22-9-12(2)20-21-22/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole?
1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole has a molecular weight of 363.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluoro-4-methylphenyl)methylsulfonyl]phenyl]-4-methyltriazole is sourced from PubChem (CID 158267113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).