(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

C18H24N4O2 — CID 97161007

IUPAC(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(O)c(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)c1
InChIInChI=1S/C18H24N4O2/c1-12(2)10-21-11-19-20-17(21)15-5-4-8-22(15)18(24)14-9-13(3)6-7-16(14)23/h6-7,9,11-12,15,23H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyJGXLYJNFPPRUFH-HNNXBMFYSA-N
MW328.42 g/mol
LogP2.93
Rot. Bonds4

About (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 97161007) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID97161007
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(O)c(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)c1
InChIInChI=1S/C18H24N4O2/c1-12(2)10-21-11-19-20-17(21)15-5-4-8-22(15)18(24)14-9-13(3)6-7-16(14)23/h6-7,9,11-12,15,23H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyJGXLYJNFPPRUFH-HNNXBMFYSA-N
XLogP2.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 95632760
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95773931
[2-(ethylamino)-1,3-thiazol-4-yl]-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97099997
N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 71874868
N-[2-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 97027190
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 112806434
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
(2-hydroxy-5-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273196
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538771
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 97161007) is (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is Cc1ccc(O)c(C(=O)N2CCC[C@H]2c2nncn2CC(C)C)c1.
What is the InChIKey of (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JGXLYJNFPPRUFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)10-21-11-19-20-17(21)15-5-4-8-22(15)18(24)14-9-13(3)6-7-16(14)23/h6-7,9,11-12,15,23H,4-5,8,10H2,1-3H3/t15-/m0/s1.
What are the key properties of (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97161007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).