1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H22N4 — CID 162644304

IUPAC1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyLTWWSQRUXLZDBL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.74
Rot. Bonds4

About 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162644304) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162644304
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyLTWWSQRUXLZDBL-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
1-Benzyl-3,5-diphenyl-1,2,4-triazole
CID 856237
2-(4-methylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
CID 1040002
5-[4''-(2,5-Dibutyl-2H-[1,2,4]triazol-3-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9823146
5-[4''-(3-Butyl-5-methylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10076683
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
4-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 151608461
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
5-(2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 153610500

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162644304) is 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is LTWWSQRUXLZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 318.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162644304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).