[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C19H25N5O — CID 95329463

IUPAC[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H25N5O/c1-22-10-2-4-17(22)18-5-3-11-24(18)19(25)16-8-6-15(7-9-16)12-23-14-20-13-21-23/h6-9,13-14,17-18H,2-5,10-12H2,1H3/t17-,18-/m0/s1
InChIKeySYAXPXDIKZZABR-ROUUACIJSA-N
MW339.44 g/mol
LogP2.03
Rot. Bonds4

About [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 95329463) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID95329463
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H25N5O/c1-22-10-2-4-17(22)18-5-3-11-24(18)19(25)16-8-6-15(7-9-16)12-23-14-20-13-21-23/h6-9,13-14,17-18H,2-5,10-12H2,1H3/t17-,18-/m0/s1
InChIKeySYAXPXDIKZZABR-ROUUACIJSA-N
XLogP2.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
[4-(3-methylpyrazol-1-yl)phenyl]-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95333942
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 42031790
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 100839340
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010
[6-(diethylamino)-3-pyridinyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291325
[4-(4-methylpyrazol-1-yl)phenyl]-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95295765
[4-(4-methylpyrazol-1-yl)phenyl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95295766
N-[[(2R)-1-butylpiperidin-2-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 52505259
N-phenyl-1-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperidine-3-carboxamide
CID 24615839

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 95329463) is [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is SYAXPXDIKZZABR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N5O/c1-22-10-2-4-17(22)18-5-3-11-24(18)19(25)16-8-6-15(7-9-16)12-23-14-20-13-21-23/h6-9,13-14,17-18H,2-5,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 95329463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).