4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole

C20H22N4 — CID 167809385

IUPAC4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole
SMILESCc1cccc(C2CCN(Cc3cnn(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C20H22N4/c1-16-6-5-7-17(12-16)18-10-11-23(14-18)15-19-13-21-24(22-19)20-8-3-2-4-9-20/h2-9,12-13,18H,10-11,14-15H2,1H3
InChIKeyOPONVRDYKYTZGF-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.57
Rot. Bonds4

About 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole

4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole (PubChem CID 167809385) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole.

Molecular Properties

Compound Name4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole
PubChem CID167809385
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole
SMILESCc1cccc(C2CCN(Cc3cnn(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C20H22N4/c1-16-6-5-7-17(12-16)18-10-11-23(14-18)15-19-13-21-24(22-19)20-8-3-2-4-9-20/h2-9,12-13,18H,10-11,14-15H2,1H3
InChIKeyOPONVRDYKYTZGF-UHFFFAOYSA-N
XLogP3.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917977
1-[(2-phenyltriazol-4-yl)methyl]piperidin-4-amine
CID 29009204
(2R)-1-[(2R)-2-methyl-4-[(2-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95602266
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
1-[(2-phenyltriazol-4-yl)methyl]piperazine;hydrochloride
CID 119904272
2-methyl-1-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120851281
4-[[(3S)-3-(3-methylphenyl)piperidin-1-yl]methyl]pyridine
CID 95861552
2-[(2R)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 97325868
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
CID 99939381
(2R)-1-[4-[[(2-phenyltriazol-4-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95290386
2-ethyl-4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,3-thiazole
CID 95338960
(3R,4R)-1-ethyl-3-(3-methylphenyl)-4-phenylpiperidine
CID 129373468

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole?
The IUPAC name of 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole (CID 167809385) is 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole.
What is the SMILES notation for 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole?
The canonical SMILES for 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole is Cc1cccc(C2CCN(Cc3cnn(-c4ccccc4)n3)C2)c1.
What is the InChIKey of 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole?
The InChIKey is OPONVRDYKYTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-16-6-5-7-17(12-16)18-10-11-23(14-18)15-19-13-21-24(22-19)20-8-3-2-4-9-20/h2-9,12-13,18H,10-11,14-15H2,1H3.
What are the key properties of 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole?
4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole has a molecular weight of 318.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylphenyl)pyrrolidin-1-yl]methyl]-2-phenyltriazole is sourced from PubChem (CID 167809385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).