[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone

C15H18ClN5O — CID 124611214

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC[C@@H](CN)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C15H18ClN5O/c1-10-14(15(22)20-7-6-11(8-17)9-20)18-19-21(10)13-5-3-2-4-12(13)16/h2-5,11H,6-9,17H2,1H3/t11-/m0/s1
InChIKeyQJIZRWMAPKYYIT-NSHDSACASA-N
MW319.80 g/mol
LogP1.65
Rot. Bonds3

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 124611214) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
PubChem CID124611214
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC[C@@H](CN)C2)nnn1-c1ccccc1Cl
InChIInChI=1S/C15H18ClN5O/c1-10-14(15(22)20-7-6-11(8-17)9-20)18-19-21(10)13-5-3-2-4-12(13)16/h2-5,11H,6-9,17H2,1H3/t11-/m0/s1
InChIKeyQJIZRWMAPKYYIT-NSHDSACASA-N
XLogP1.65
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone (CID 124611214) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CC[C@@H](CN)C2)nnn1-c1ccccc1Cl.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is QJIZRWMAPKYYIT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-10-14(15(22)20-7-6-11(8-17)9-20)18-19-21(10)13-5-3-2-4-12(13)16/h2-5,11H,6-9,17H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 319.80 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 124611214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).