(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide

C13H20F3N5O — CID 97237737

IUPAC(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N(C)Cc1nnc(C2CC2)n1C
InChIInChI=1S/C13H20F3N5O/c1-8(12(22)17-7-13(14,15)16)20(2)6-10-18-19-11(21(10)3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,17,22)/t8-/m0/s1
InChIKeySGVXJGCZJBPTRU-QMMMGPOBSA-N
MW319.33 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 97237737) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID97237737
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N(C)Cc1nnc(C2CC2)n1C
InChIInChI=1S/C13H20F3N5O/c1-8(12(22)17-7-13(14,15)16)20(2)6-10-18-19-11(21(10)3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,17,22)/t8-/m0/s1
InChIKeySGVXJGCZJBPTRU-QMMMGPOBSA-N
XLogP1.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide (CID 97237737) is (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](C(=O)NCC(F)(F)F)N(C)Cc1nnc(C2CC2)n1C.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SGVXJGCZJBPTRU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-8(12(22)17-7-13(14,15)16)20(2)6-10-18-19-11(21(10)3)9-4-5-9/h8-9H,4-7H2,1-3H3,(H,17,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 319.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 97237737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).