N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide

C26H32Cl2N4O2S — CID 5204859

IUPACN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
SMILESCCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H32Cl2N4O2S/c1-4-5-6-7-8-12-24(33)29-18(2)25-30-31-26(32(25)23-16-20(27)13-14-22(23)28)35-17-19-10-9-11-21(15-19)34-3/h9-11,13-16,18H,4-8,12,17H2,1-3H3,(H,29,33)
InChIKeyFTGKFLUEWATWSH-UHFFFAOYSA-N
MW535.54 g/mol
LogP7.41
Rot. Bonds13

About N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide

N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide (PubChem CID 5204859) has the molecular formula C26H32Cl2N4O2S and a molecular weight of 535.54 g/mol. Its IUPAC name is N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide.

Molecular Properties

Compound NameN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
PubChem CID5204859
Molecular FormulaC26H32Cl2N4O2S
Molecular Weight535.54 g/mol
Exact Mass534.16
IUPAC NameN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
SMILESCCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H32Cl2N4O2S/c1-4-5-6-7-8-12-24(33)29-18(2)25-30-31-26(32(25)23-16-20(27)13-14-22(23)28)35-17-19-10-9-11-21(15-19)34-3/h9-11,13-16,18H,4-8,12,17H2,1-3H3,(H,29,33)
InChIKeyFTGKFLUEWATWSH-UHFFFAOYSA-N
XLogP7.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
CID 5037964
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 5211378
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
CID 42745985
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
CID 42745950
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3353934
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3995674
1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 42752739
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 5144445
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
CID 3659722

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide?
The IUPAC name of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide (CID 5204859) is N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide.
What is the SMILES notation for N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide?
The canonical SMILES for N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide is CCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide?
The InChIKey is FTGKFLUEWATWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2S/c1-4-5-6-7-8-12-24(33)29-18(2)25-30-31-26(32(25)23-16-20(27)13-14-22(23)28)35-17-19-10-9-11-21(15-19)34-3/h9-11,13-16,18H,4-8,12,17H2,1-3H3,(H,29,33).
What are the key properties of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide?
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide has a molecular weight of 535.54 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide is sourced from PubChem (CID 5204859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).