N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22ClFN4O2S — CID 5126952

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-27-19(5-3-4-14-6-9-16(29-2)10-7-14)25-26-21(27)30-13-20(28)24-15-8-11-18(23)17(22)12-15/h6-12H,3-5,13H2,1-2H3,(H,24,28)
InChIKeyQCBPHRXCXMVTHT-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.52
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5126952) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5126952
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H22ClFN4O2S/c1-27-19(5-3-4-14-6-9-16(29-2)10-7-14)25-26-21(27)30-13-20(28)24-15-8-11-18(23)17(22)12-15/h6-12H,3-5,13H2,1-2H3,(H,24,28)
InChIKeyQCBPHRXCXMVTHT-UHFFFAOYSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019394
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093814
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 21166631
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126353331
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019726
N-(4-fluorophenyl)-3-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4561006
N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4021925
N-(3-chlorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4672124
N-(3-chloro-4-fluorophenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19631868
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5126952) is N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QCBPHRXCXMVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-27-19(5-3-4-14-6-9-16(29-2)10-7-14)25-26-21(27)30-13-20(28)24-15-8-11-18(23)17(22)12-15/h6-12H,3-5,13H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).