(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C9H11F3N4O — CID 138016799

IUPAC(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCn1nncc1C(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C9H11F3N4O/c1-15-6(5-13-14-15)8(17)16-4-2-3-7(16)9(10,11)12/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeySZAXPRKYRUSWOV-ZETCQYMHSA-N
MW248.21 g/mol
LogP0.98
Rot. Bonds1

About (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 138016799) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID138016799
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCn1nncc1C(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C9H11F3N4O/c1-15-6(5-13-14-15)8(17)16-4-2-3-7(16)9(10,11)12/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeySZAXPRKYRUSWOV-ZETCQYMHSA-N
XLogP0.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
CID 124740123
cyclobutyl-(3-methyltriazol-4-yl)methanone
CID 114685839
5,6-dimethyl-3-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 97122691
2-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 146082137
(2,8-dimethylquinolin-4-yl)-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 96575693
(3-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 114685879
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
3-methyltriazole-4-carbonyl chloride
CID 119095890
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97123851
5-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 97238740
(6-fluoro-2-pyrimidin-5-ylquinolin-4-yl)-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 30897390

Frequently Asked Questions

What is the IUPAC name of (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 138016799) is (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is Cn1nncc1C(=O)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SZAXPRKYRUSWOV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11F3N4O/c1-15-6(5-13-14-15)8(17)16-4-2-3-7(16)9(10,11)12/h5,7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 248.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138016799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).