3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole

C19H20N4 — CID 95213518

IUPAC3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2cnnc2[C@@H]2CCN2Cc2ccccc2)c1
InChIInChI=1S/C19H20N4/c1-15-6-5-9-17(12-15)23-14-20-21-19(23)18-10-11-22(18)13-16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyMGSWEXGAGVHNPD-SFHVURJKSA-N
MW304.40 g/mol
LogP3.52
Rot. Bonds4

About 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole

3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 95213518) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID95213518
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2cnnc2[C@@H]2CCN2Cc2ccccc2)c1
InChIInChI=1S/C19H20N4/c1-15-6-5-9-17(12-15)23-14-20-21-19(23)18-10-11-22(18)13-16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyMGSWEXGAGVHNPD-SFHVURJKSA-N
XLogP3.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole (CID 95213518) is 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2cnnc2[C@@H]2CCN2Cc2ccccc2)c1.
What is the InChIKey of 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is MGSWEXGAGVHNPD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N4/c1-15-6-5-9-17(12-15)23-14-20-21-19(23)18-10-11-22(18)13-16-7-3-2-4-8-16/h2-9,12,14,18H,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole?
3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 304.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-benzylazetidin-2-yl]-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 95213518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).