(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C9H10F3N5O2 — CID 36887346

IUPAC(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)3-17-2-5(1-6(17)18)7(19)15-8-13-4-14-16-8/h4-5H,1-3H2,(H2,13,14,15,16,19)/t5-/m0/s1
InChIKeyCRIWJTYLEYCIAG-YFKPBYRVSA-N
MW277.21 g/mol
LogP0.15
Rot. Bonds3

About (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 36887346) has the molecular formula C9H10F3N5O2 and a molecular weight of 277.21 g/mol. Its IUPAC name is (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID36887346
Molecular FormulaC9H10F3N5O2
Molecular Weight277.21 g/mol
Exact Mass277.08
IUPAC Name(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)3-17-2-5(1-6(17)18)7(19)15-8-13-4-14-16-8/h4-5H,1-3H2,(H2,13,14,15,16,19)/t5-/m0/s1
InChIKeyCRIWJTYLEYCIAG-YFKPBYRVSA-N
XLogP0.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 36887352
1-(2-methylpropyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 45811381
1-(cyclopropylmethyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 45814400
5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 45814572
5-oxo-1-(2,2,2-trifluoroethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 53504579
5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60981869
5-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64548398
N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 78928326
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 83090303
(3R)-1-(2-methylpropyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 93611628
(3S)-1-(2-methylpropyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 93611629
(3R)-1-(cyclopropylmethyl)-5-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-3-carboxamide
CID 93613222

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 36887346) is (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1ncn[nH]1)[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is CRIWJTYLEYCIAG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F3N5O2/c10-9(11,12)3-17-2-5(1-6(17)18)7(19)15-8-13-4-14-16-8/h4-5H,1-3H2,(H2,13,14,15,16,19)/t5-/m0/s1.
What are the key properties of (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 277.21 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 36887346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).