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

C22H25FN4O2S — CID 4021925

IUPACN-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)c(C)c1
InChIInChI=1S/C22H25FN4O2S/c1-15-13-19(29-3)12-7-16(15)5-4-6-20-25-26-22(27(20)2)30-14-21(28)24-18-10-8-17(23)9-11-18/h7-13H,4-6,14H2,1-3H3,(H,24,28)
InChIKeyPNVMTEICDJKXGZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.18
Rot. Bonds9

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

N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4021925) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4021925
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)c(C)c1
InChIInChI=1S/C22H25FN4O2S/c1-15-13-19(29-3)12-7-16(15)5-4-6-20-25-26-22(27(20)2)30-14-21(28)24-18-10-8-17(23)9-11-18/h7-13H,4-6,14H2,1-3H3,(H,24,28)
InChIKeyPNVMTEICDJKXGZ-UHFFFAOYSA-N
XLogP4.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5037547
N-(3-chlorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4672124
N-(4-fluorophenyl)-3-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4561006
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3623328
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019726
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5126952
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 5042767
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4021925) is N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)c(C)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PNVMTEICDJKXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-15-13-19(29-3)12-7-16(15)5-4-6-20-25-26-22(27(20)2)30-14-21(28)24-18-10-8-17(23)9-11-18/h7-13H,4-6,14H2,1-3H3,(H,24,28).
What are the key properties of N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4021925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).