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

C21H22Cl2N4O2S — CID 3299633

IUPACN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O2S/c1-4-19(28)24-13(2)20-25-26-21(27(20)18-11-15(22)8-9-17(18)23)30-12-14-6-5-7-16(10-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyHQMPLJMAVCDMHQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.46
Rot. Bonds8

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

N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (PubChem CID 3299633) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
PubChem CID3299633
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC NameN-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O2S/c1-4-19(28)24-13(2)20-25-26-21(27(20)18-11-15(22)8-9-17(18)23)30-12-14-6-5-7-16(10-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28)
InChIKeyHQMPLJMAVCDMHQ-UHFFFAOYSA-N
XLogP5.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
CID 5204859
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3995674
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]tetradecanamide
CID 5037964
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
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 42753419
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 5211378
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553

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]propanamide?
The IUPAC name of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (CID 3299633) is N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.
What is the SMILES notation for N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?
The canonical SMILES for N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide is CCC(=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]propanamide?
The InChIKey is HQMPLJMAVCDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-4-19(28)24-13(2)20-25-26-21(27(20)18-11-15(22)8-9-17(18)23)30-12-14-6-5-7-16(10-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,24,28).
What are the key properties of N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide has a molecular weight of 465.41 g/mol, XLogP of 5.46, 8 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]propanamide is sourced from PubChem (CID 3299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).