[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone

C17H20N4O — CID 163339005

IUPAC[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)C2)c1
InChIInChI=1S/C17H20N4O/c1-12-3-2-4-14(9-12)17(22)20-8-7-15(10-20)21-11-18-19-16(21)13-5-6-13/h2-4,9,11,13,15H,5-8,10H2,1H3
InChIKeyGAGRARHLDGMNQG-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.55
Rot. Bonds3

About [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone

[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 163339005) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
PubChem CID163339005
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)C2)c1
InChIInChI=1S/C17H20N4O/c1-12-3-2-4-14(9-12)17(22)20-8-7-15(10-20)21-11-18-19-16(21)13-5-6-13/h2-4,9,11,13,15H,5-8,10H2,1H3
InChIKeyGAGRARHLDGMNQG-UHFFFAOYSA-N
XLogP2.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 91914661
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
CID 91914761
(4-chloro-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114682944
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-ethylphenyl)pyrrolidine-1-carboxamide
CID 91914758
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 121197545
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone (CID 163339005) is [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(n3cnnc3C3CC3)C2)c1.
What is the InChIKey of [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is GAGRARHLDGMNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-3-2-4-14(9-12)17(22)20-8-7-15(10-20)21-11-18-19-16(21)13-5-6-13/h2-4,9,11,13,15H,5-8,10H2,1H3.
What are the key properties of [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone?
[3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 163339005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).