[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone

C22H21N7O — CID 118355390

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC2c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C22H21N7O/c1-16-9-10-20(29-23-11-12-24-29)18(14-16)22(30)27-13-5-8-21(27)19-15-28(26-25-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3
InChIKeyCKMOTSXTBCQJIQ-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.13
Rot. Bonds4

About [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 118355390) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID118355390
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC2c2cn(-c3ccccc3)nn2)c1
InChIInChI=1S/C22H21N7O/c1-16-9-10-20(29-23-11-12-24-29)18(14-16)22(30)27-13-5-8-21(27)19-15-28(26-25-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3
InChIKeyCKMOTSXTBCQJIQ-UHFFFAOYSA-N
XLogP3.13
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 138691153
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(5-phenylpyrazolidin-3-yl)pyrrolidin-1-yl]methanone
CID 134611818
[2-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355176
[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611812
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 138691244
[2-(4-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118128251
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
[(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355210
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134686753
[(2S)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611816
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355182

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone (CID 118355390) is [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC2c2cn(-c3ccccc3)nn2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CKMOTSXTBCQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-16-9-10-20(29-23-11-12-24-29)18(14-16)22(30)27-13-5-8-21(27)19-15-28(26-25-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 399.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).