(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C21H31N5O — CID 72847637

IUPAC(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCc1ccc(-n2nc(CC3CCN(C)CC3)nc2[C@@H]2C[C@@H](O)CN2)c(C)c1
InChIInChI=1S/C21H31N5O/c1-14-4-5-19(15(2)10-14)26-21(18-12-17(27)13-22-18)23-20(24-26)11-16-6-8-25(3)9-7-16/h4-5,10,16-18,22,27H,6-9,11-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyXPYSTDLQJREPFT-MSOLQXFVSA-N
MW369.51 g/mol
LogP2.16
Rot. Bonds4

About (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 72847637) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID72847637
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCc1ccc(-n2nc(CC3CCN(C)CC3)nc2[C@@H]2C[C@@H](O)CN2)c(C)c1
InChIInChI=1S/C21H31N5O/c1-14-4-5-19(15(2)10-14)26-21(18-12-17(27)13-22-18)23-20(24-26)11-16-6-8-25(3)9-7-16/h4-5,10,16-18,22,27H,6-9,11-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyXPYSTDLQJREPFT-MSOLQXFVSA-N
XLogP2.16
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 131890993
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
CID 104912639
2-[1-(2,4-dimethylphenyl)-5-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
CID 97446199
(3S,5R)-5-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104971482
2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine
CID 155966267
(3S,5S)-5-[3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912482
(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 131943389
2-[(1-methylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155326
5-(3,5-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 70706677
3-butyl-1-(2,4-dimethylphenyl)-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole
CID 155965863
3-cyclopropyl-1-(2,4-dimethylphenyl)pyrazole-5-carboxylic acid
CID 83731165

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 72847637) is (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol is Cc1ccc(-n2nc(CC3CCN(C)CC3)nc2[C@@H]2C[C@@H](O)CN2)c(C)c1.
What is the InChIKey of (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is XPYSTDLQJREPFT-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N5O/c1-14-4-5-19(15(2)10-14)26-21(18-12-17(27)13-22-18)23-20(24-26)11-16-6-8-25(3)9-7-16/h4-5,10,16-18,22,27H,6-9,11-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 369.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-(2,4-dimethylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 72847637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).