N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide

C17H12BrF3N4OS — CID 46334436

IUPACN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(Br)nc1Sc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3N4OS/c1-25-16(23-15(18)24-25)27-13-5-3-2-4-12(13)22-14(26)10-6-8-11(9-7-10)17(19,20)21/h2-9H,1H3,(H,22,26)
InChIKeyFIXXVVFGTNJPTJ-UHFFFAOYSA-N
MW457.28 g/mol
LogP5.00
Rot. Bonds4

About N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide

N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 46334436) has the molecular formula C17H12BrF3N4OS and a molecular weight of 457.28 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID46334436
Molecular FormulaC17H12BrF3N4OS
Molecular Weight457.28 g/mol
Exact Mass455.99
IUPAC NameN-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(Br)nc1Sc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12BrF3N4OS/c1-25-16(23-15(18)24-25)27-13-5-3-2-4-12(13)22-14(26)10-6-8-11(9-7-10)17(19,20)21/h2-9H,1H3,(H,22,26)
InChIKeyFIXXVVFGTNJPTJ-UHFFFAOYSA-N
XLogP5.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide (CID 46334436) is N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide is Cn1nc(Br)nc1Sc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is FIXXVVFGTNJPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4OS/c1-25-16(23-15(18)24-25)27-13-5-3-2-4-12(13)22-14(26)10-6-8-11(9-7-10)17(19,20)21/h2-9H,1H3,(H,22,26).
What are the key properties of N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide?
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 457.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46334436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).