N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide

C23H18ClFN4O2S — CID 46334305

IUPACN-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFN4O2S/c1-31-18-12-8-16(9-13-18)21(30)26-19-4-2-3-5-20(19)32-23-27-22(24)28-29(23)14-15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,30)
InChIKeyRZKYMTITRHWZIP-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.53
Rot. Bonds7

About N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide

N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide (PubChem CID 46334305) has the molecular formula C23H18ClFN4O2S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
PubChem CID46334305
Molecular FormulaC23H18ClFN4O2S
Molecular Weight468.94 g/mol
Exact Mass468.08
IUPAC NameN-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFN4O2S/c1-31-18-12-8-16(9-13-18)21(30)26-19-4-2-3-5-20(19)32-23-27-22(24)28-29(23)14-15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,30)
InChIKeyRZKYMTITRHWZIP-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-fluorobenzamide
CID 46334380
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46377441
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
CID 46334395
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
CID 46334411
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
CID 46334350
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 48980458

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide (CID 46334305) is N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide?
The InChIKey is RZKYMTITRHWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2S/c1-31-18-12-8-16(9-13-18)21(30)26-19-4-2-3-5-20(19)32-23-27-22(24)28-29(23)14-15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide?
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide has a molecular weight of 468.94 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 46334305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).