N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide

C33H47ClN4O2S — CID 5037964

IUPACN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C33H47ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-15-19-31(39)35-26(3)32-36-37-33(38(32)30-23-28(34)21-20-25(30)2)41-24-27-17-16-18-29(22-27)40-4/h16-18,20-23,26H,5-15,19,24H2,1-4H3,(H,35,39)
InChIKeyZLZJIHIDGPMJOF-UHFFFAOYSA-N
MW599.29 g/mol
LogP9.41
Rot. Bonds19

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide (PubChem CID 5037964) has the molecular formula C33H47ClN4O2S and a molecular weight of 599.29 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide.

Molecular Properties

Compound NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
PubChem CID5037964
Molecular FormulaC33H47ClN4O2S
Molecular Weight599.29 g/mol
Exact Mass598.31
IUPAC NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C33H47ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-15-19-31(39)35-26(3)32-36-37-33(38(32)30-23-28(34)21-20-25(30)2)41-24-27-17-16-18-29(22-27)40-4/h16-18,20-23,26H,5-15,19,24H2,1-4H3,(H,35,39)
InChIKeyZLZJIHIDGPMJOF-UHFFFAOYSA-N
XLogP9.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.29
LogP ≤ 59.41
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-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
CID 5204859
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
CID 3659722
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
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-(2,4-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-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 4988846
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide?
The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide (CID 5037964) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide.
What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide?
The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(C)c1nnc(SCc2cccc(OC)c2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide?
The InChIKey is ZLZJIHIDGPMJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-15-19-31(39)35-26(3)32-36-37-33(38(32)30-23-28(34)21-20-25(30)2)41-24-27-17-16-18-29(22-27)40-4/h16-18,20-23,26H,5-15,19,24H2,1-4H3,(H,35,39).
What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide?
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide has a molecular weight of 599.29 g/mol, XLogP of 9.41, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide is sourced from PubChem (CID 5037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).