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

C23H19ClN4O2S — CID 46249663

IUPACN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-30-18-13-11-17(12-14-18)21(29)25-19-9-5-6-10-20(19)31-23-26-22(24)27-28(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,29)
InChIKeyQBTXWIOCYDRXKF-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.39
Rot. Bonds7

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

N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide (PubChem CID 46249663) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
PubChem CID46249663
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-30-18-13-11-17(12-14-18)21(29)25-19-9-5-6-10-20(19)31-23-26-22(24)27-28(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,29)
InChIKeyQBTXWIOCYDRXKF-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
CID 46334305
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-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-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-thiophen-2-ylacetamide
CID 46249678
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46377441
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-methoxynaphthalene-2-carboxamide
CID 167835152
4-methoxy-N-[2-[[2-[(4-methoxybenzoyl)amino]phenyl]ditellanyl]phenyl]benzamide
CID 135052422
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
CID 46377411

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide (CID 46249663) is N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccccc2Sc2nc(Cl)nn2Cc2ccccc2)cc1.
What is the InChIKey of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide?
The InChIKey is QBTXWIOCYDRXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-30-18-13-11-17(12-14-18)21(29)25-19-9-5-6-10-20(19)31-23-26-22(24)27-28(23)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide?
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide has a molecular weight of 450.95 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 46249663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).