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

C15H17F3N6O3S2 — CID 2407798

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C15H17F3N6O3S2/c16-15(17,18)13-21-22-14(24(13)19)28-9-12(25)20-10-3-5-11(6-4-10)29(26,27)23-7-1-2-8-23/h3-6H,1-2,7-9,19H2,(H,20,25)
InChIKeyIGPRUAOHWGBNLU-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.53
Rot. Bonds6

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2407798) has the molecular formula C15H17F3N6O3S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID2407798
Molecular FormulaC15H17F3N6O3S2
Molecular Weight450.47 g/mol
Exact Mass450.08
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C15H17F3N6O3S2/c16-15(17,18)13-21-22-14(24(13)19)28-9-12(25)20-10-3-5-11(6-4-10)29(26,27)23-7-1-2-8-23/h3-6H,1-2,7-9,19H2,(H,20,25)
InChIKeyIGPRUAOHWGBNLU-UHFFFAOYSA-N
XLogP1.53
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 2407798) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is IGPRUAOHWGBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3S2/c16-15(17,18)13-21-22-14(24(13)19)28-9-12(25)20-10-3-5-11(6-4-10)29(26,27)23-7-1-2-8-23/h3-6H,1-2,7-9,19H2,(H,20,25).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 450.47 g/mol, XLogP of 1.53, 6 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-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2407798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).