2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H18F3N5OS — CID 2150058

IUPAC2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C18H18F3N5OS/c1-25-8-4-7-14(25)10-15-23-24-17(26(15)2)28-11-16(27)22-13-6-3-5-12(9-13)18(19,20)21/h3-9H,10-11H2,1-2H3,(H,22,27)
InChIKeyIZZYZVZYKGKYDJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.49
Rot. Bonds6

About 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2150058) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2150058
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C18H18F3N5OS/c1-25-8-4-7-14(25)10-15-23-24-17(26(15)2)28-11-16(27)22-13-6-3-5-12(9-13)18(19,20)21/h3-9H,10-11H2,1-2H3,(H,22,27)
InChIKeyIZZYZVZYKGKYDJ-UHFFFAOYSA-N
XLogP3.49
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2150016
2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2206486
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2193020
2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2229393
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6495460
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1294749
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4537609
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873835
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873883
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3601458
2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4668394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2150058) is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IZZYZVZYKGKYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-25-8-4-7-14(25)10-15-23-24-17(26(15)2)28-11-16(27)22-13-6-3-5-12(9-13)18(19,20)21/h3-9H,10-11H2,1-2H3,(H,22,27).
What are the key properties of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2150058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).