2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one

C15H17N5OS — CID 126468238

IUPAC2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCN(C)CCn1nc(-c2cccs2)n(-c2cccnc2)c1=O
InChIInChI=1S/C15H17N5OS/c1-18(2)8-9-19-15(21)20(12-5-3-7-16-11-12)14(17-19)13-6-4-10-22-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyRIKKDQCAHCVQKA-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.72
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one

2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 126468238) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID126468238
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCN(C)CCn1nc(-c2cccs2)n(-c2cccnc2)c1=O
InChIInChI=1S/C15H17N5OS/c1-18(2)8-9-19-15(21)20(12-5-3-7-16-11-12)14(17-19)13-6-4-10-22-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyRIKKDQCAHCVQKA-UHFFFAOYSA-N
XLogP1.72
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 126468238) is 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one is CN(C)CCn1nc(-c2cccs2)n(-c2cccnc2)c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is RIKKDQCAHCVQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-18(2)8-9-19-15(21)20(12-5-3-7-16-11-12)14(17-19)13-6-4-10-22-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 315.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 126468238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).