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

C18H16Cl2N4OS — CID 46334411

IUPACN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-2-16(25)21-14-5-3-4-6-15(14)26-18-22-17(20)23-24(18)11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,21,25)
InChIKeyGNBZYVYUXQKBDY-UHFFFAOYSA-N
MW407.33 g/mol
LogP5.13
Rot. Bonds6

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

N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide (PubChem CID 46334411) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
PubChem CID46334411
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-2-16(25)21-14-5-3-4-6-15(14)26-18-22-17(20)23-24(18)11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,21,25)
InChIKeyGNBZYVYUXQKBDY-UHFFFAOYSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-phenylpropanamide
CID 46334399
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-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
CID 46334395
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-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-fluorobenzamide
CID 46334380
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
CID 46334305
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-methylphenyl)acetamide
CID 46377474
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
CID 46334350
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide?
The IUPAC name of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide (CID 46334411) is N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide?
The canonical SMILES for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide is CCC(=O)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide?
The InChIKey is GNBZYVYUXQKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-2-16(25)21-14-5-3-4-6-15(14)26-18-22-17(20)23-24(18)11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,21,25).
What are the key properties of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide?
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide has a molecular weight of 407.33 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide is sourced from PubChem (CID 46334411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).