[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H25N7O — CID 134611812

IUPAC[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCc1ccccc1-c1n[nH]c([C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)n1
InChIInChI=1S/C24H25N7O/c1-3-17-7-4-5-8-18(17)22-27-23(29-28-22)21-9-6-14-30(21)24(32)19-15-16(2)10-11-20(19)31-25-12-13-26-31/h4-5,7-8,10-13,15,21H,3,6,9,14H2,1-2H3,(H,27,28,29)/t21-/m0/s1
InChIKeyKJNRUAWWXXMEKY-NRFANRHFSA-N
MW427.51 g/mol
LogP3.90
Rot. Bonds5

About [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134611812) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134611812
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCCc1ccccc1-c1n[nH]c([C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)n1
InChIInChI=1S/C24H25N7O/c1-3-17-7-4-5-8-18(17)22-27-23(29-28-22)21-9-6-14-30(21)24(32)19-15-16(2)10-11-20(19)31-25-12-13-26-31/h4-5,7-8,10-13,15,21H,3,6,9,14H2,1-2H3,(H,27,28,29)/t21-/m0/s1
InChIKeyKJNRUAWWXXMEKY-NRFANRHFSA-N
XLogP3.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 138691244
[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 138691153
[(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 131743597
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
[2-(4-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118128251
[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 118355390
[(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-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86269940
[(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
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(5-phenylpyrazolidin-3-yl)pyrrolidin-1-yl]methanone
CID 134611818
[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
CID 118677192

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(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) is [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is CCc1ccccc1-c1n[nH]c([C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KJNRUAWWXXMEKY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-17-7-4-5-8-18(17)22-27-23(29-28-22)21-9-6-14-30(21)24(32)19-15-16(2)10-11-20(19)31-25-12-13-26-31/h4-5,7-8,10-13,15,21H,3,6,9,14H2,1-2H3,(H,27,28,29)/t21-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 427.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134611812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).