[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone

C19H25N5O — CID 51107752

IUPAC[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C19H25N5O/c1-23(2)16-5-3-4-15(12-16)19(25)24-10-8-14(9-11-24)18-20-17(21-22-18)13-6-7-13/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyCDFYHTSITDCKIX-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.77
Rot. Bonds4

About [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone

[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 51107752) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID51107752
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C19H25N5O/c1-23(2)16-5-3-4-15(12-16)19(25)24-10-8-14(9-11-24)18-20-17(21-22-18)13-6-7-13/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22)
InChIKeyCDFYHTSITDCKIX-UHFFFAOYSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 51107752) is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1.
What is the InChIKey of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is CDFYHTSITDCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-23(2)16-5-3-4-15(12-16)19(25)24-10-8-14(9-11-24)18-20-17(21-22-18)13-6-7-13/h3-5,12-14H,6-11H2,1-2H3,(H,20,21,22).
What are the key properties of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 51107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).