N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide

C25H22Cl2N4O2S — CID 4309390

IUPACN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C25H22Cl2N4O2S/c1-16(28-24(32)18-9-6-10-20(13-18)33-2)23-29-30-25(34-15-17-7-4-3-5-8-17)31(23)22-14-19(26)11-12-21(22)27/h3-14,16H,15H2,1-2H3,(H,28,32)
InChIKeyGLWMEOYOPCWQOI-UHFFFAOYSA-N
MW513.45 g/mol
LogP6.37
Rot. Bonds8

About N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide (PubChem CID 4309390) has the molecular formula C25H22Cl2N4O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
PubChem CID4309390
Molecular FormulaC25H22Cl2N4O2S
Molecular Weight513.45 g/mol
Exact Mass512.08
IUPAC NameN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C25H22Cl2N4O2S/c1-16(28-24(32)18-9-6-10-20(13-18)33-2)23-29-30-25(34-15-17-7-4-3-5-8-17)31(23)22-14-19(26)11-12-21(22)27/h3-14,16H,15H2,1-2H3,(H,28,32)
InChIKeyGLWMEOYOPCWQOI-UHFFFAOYSA-N
XLogP6.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
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]-4-butoxybenzamide
CID 4312173
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 5144445
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]octanamide
CID 5204859
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butylbenzamide
CID 42745969
1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 42752739
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
CID 42746126
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]-2-chloro-4-nitrobenzamide
CID 3969643

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide (CID 4309390) is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide?
The InChIKey is GLWMEOYOPCWQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2S/c1-16(28-24(32)18-9-6-10-20(13-18)33-2)23-29-30-25(34-15-17-7-4-3-5-8-17)31(23)22-14-19(26)11-12-21(22)27/h3-14,16H,15H2,1-2H3,(H,28,32).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide?
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide has a molecular weight of 513.45 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 4309390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).