[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone

C19H27N5O — CID 119649445

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1nc(C)n(-c2ccccc2C(C)C)n1
InChIInChI=1S/C19H27N5O/c1-13(2)16-9-5-6-10-17(16)24-14(3)21-18(22-24)19(25)23-11-7-8-15(23)12-20-4/h5-6,9-10,13,15,20H,7-8,11-12H2,1-4H3
InChIKeyLUPHLRDAESGDCL-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.52
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone

[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 119649445) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone
PubChem CID119649445
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1nc(C)n(-c2ccccc2C(C)C)n1
InChIInChI=1S/C19H27N5O/c1-13(2)16-9-5-6-10-17(16)24-14(3)21-18(22-24)19(25)23-11-7-8-15(23)12-20-4/h5-6,9-10,13,15,20H,7-8,11-12H2,1-4H3
InChIKeyLUPHLRDAESGDCL-UHFFFAOYSA-N
XLogP2.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119378261
N-(2-aminoethyl)-1-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119480050
(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 95349591
2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119194888
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
N-[(1S)-1-cyclopropylethyl]-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 94821507
2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119172044
[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124687127
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 81485630
1-[4-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520497
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103121048
N-[1-(methoxymethyl)cyclobutyl]-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 138998144

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone (CID 119649445) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone is CNCC1CCCN1C(=O)c1nc(C)n(-c2ccccc2C(C)C)n1.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is LUPHLRDAESGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-13(2)16-9-5-6-10-17(16)24-14(3)21-18(22-24)19(25)23-11-7-8-15(23)12-20-4/h5-6,9-10,13,15,20H,7-8,11-12H2,1-4H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 119649445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).