2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C13H13F3N6O2S — CID 7845288

IUPAC2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1N
InChIInChI=1S/C13H13F3N6O2S/c1-6-20-21-13(22(6)17)25-5-10(24)18-4-9(23)19-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5,17H2,1H3,(H,18,24)(H,19,23)
InChIKeyOGTQEVXERPOZPV-UHFFFAOYSA-N
MW374.35 g/mol
LogP0.56
Rot. Bonds6

About 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 7845288) has the molecular formula C13H13F3N6O2S and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID7845288
Molecular FormulaC13H13F3N6O2S
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1N
InChIInChI=1S/C13H13F3N6O2S/c1-6-20-21-13(22(6)17)25-5-10(24)18-4-9(23)19-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5,17H2,1H3,(H,18,24)(H,19,23)
InChIKeyOGTQEVXERPOZPV-UHFFFAOYSA-N
XLogP0.56
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 7845288) is 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is Cc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1N.
What is the InChIKey of 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is OGTQEVXERPOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O2S/c1-6-20-21-13(22(6)17)25-5-10(24)18-4-9(23)19-8-3-2-7(14)11(15)12(8)16/h2-3H,4-5,17H2,1H3,(H,18,24)(H,19,23).
What are the key properties of 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 374.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 7845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).