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

C22H24F3N7OS — CID 16619728

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C22H24F3N7OS/c23-22(24,25)20-28-29-21(32(20)26)34-15-19(33)27-17-6-8-18(9-7-17)31-12-10-30(11-13-31)14-16-4-2-1-3-5-16/h1-9H,10-15,26H2,(H,27,33)
InChIKeyYDZMVDXJFLOSHU-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.06
Rot. Bonds7

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide (PubChem CID 16619728) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
PubChem CID16619728
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C22H24F3N7OS/c23-22(24,25)20-28-29-21(32(20)26)34-15-19(33)27-17-6-8-18(9-7-17)31-12-10-30(11-13-31)14-16-4-2-1-3-5-16/h1-9H,10-15,26H2,(H,27,33)
InChIKeyYDZMVDXJFLOSHU-UHFFFAOYSA-N
XLogP3.06
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 51579867
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 24674917
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24619093
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 5184525
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 24622977

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide (CID 16619728) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide is Nn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is YDZMVDXJFLOSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c23-22(24,25)20-28-29-21(32(20)26)34-15-19(33)27-17-6-8-18(9-7-17)31-12-10-30(11-13-31)14-16-4-2-1-3-5-16/h1-9H,10-15,26H2,(H,27,33).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 491.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 16619728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).