2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide

C17H19F4N5OS — CID 31238744

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C17H19F4N5OS/c1-10(11-2-3-11)25(9-17(19,20)21)14(27)8-28-16-24-23-15(26(16)22)12-4-6-13(18)7-5-12/h4-7,10-11H,2-3,8-9,22H2,1H3/t10-/m0/s1
InChIKeyKLZQUQHHDLVXDJ-JTQLQIEISA-N
MW417.43 g/mol
LogP3.08
Rot. Bonds7

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 31238744) has the molecular formula C17H19F4N5OS and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID31238744
Molecular FormulaC17H19F4N5OS
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C17H19F4N5OS/c1-10(11-2-3-11)25(9-17(19,20)21)14(27)8-28-16-24-23-15(26(16)22)12-4-6-13(18)7-5-12/h4-7,10-11H,2-3,8-9,22H2,1H3/t10-/m0/s1
InChIKeyKLZQUQHHDLVXDJ-JTQLQIEISA-N
XLogP3.08
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 31238744) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide is C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KLZQUQHHDLVXDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F4N5OS/c1-10(11-2-3-11)25(9-17(19,20)21)14(27)8-28-16-24-23-15(26(16)22)12-4-6-13(18)7-5-12/h4-7,10-11H,2-3,8-9,22H2,1H3/t10-/m0/s1.
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 417.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 31238744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).