(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H14F3N5O — CID 96567950

IUPAC(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Nc2ccc(-n3cncn3)cc2)CCN1CC(F)(F)F
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)7-21-6-5-12(13(21)23)20-10-1-3-11(4-2-10)22-9-18-8-19-22/h1-4,8-9,12,20H,5-7H2/t12-/m0/s1
InChIKeyMGZCQMZGLVGRER-LBPRGKRZSA-N
MW325.29 g/mol
LogP1.84
Rot. Bonds4

About (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96567950) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96567950
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Nc2ccc(-n3cncn3)cc2)CCN1CC(F)(F)F
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)7-21-6-5-12(13(21)23)20-10-1-3-11(4-2-10)22-9-18-8-19-22/h1-4,8-9,12,20H,5-7H2/t12-/m0/s1
InChIKeyMGZCQMZGLVGRER-LBPRGKRZSA-N
XLogP1.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]pyrrolidin-2-one
CID 75377340
N-[4-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]phenyl]propanamide
CID 96549749
3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71975582
(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96567944
7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 95980194
N-[4-(1,2,4-triazol-1-yl)phenyl]cyclooctanamine
CID 60927914
N-cyclohexyl-4-(1,2,4-triazol-1-yl)aniline
CID 54862655
3-[(6-chloropyrazin-2-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133311164
(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96567767
4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine
CID 79730964
N-(4-methylcyclohexyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862721
N-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-amine
CID 54906609

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96567950) is (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](Nc2ccc(-n3cncn3)cc2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is MGZCQMZGLVGRER-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14F3N5O/c15-14(16,17)7-21-6-5-12(13(21)23)20-10-1-3-11(4-2-10)22-9-18-8-19-22/h1-4,8-9,12,20H,5-7H2/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 325.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,2,4-triazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96567950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).