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

C12H24N4O — CID 176773823

IUPAC2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CCN(C)C)c(=O)n1C(C)C
InChIInChI=1S/C12H24N4O/c1-9(2)11-13-15(8-7-14(5)6)12(17)16(11)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeyXDVQUSJCKNCHON-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.31
Rot. Bonds5

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

2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773823) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773823
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CCN(C)C)c(=O)n1C(C)C
InChIInChI=1S/C12H24N4O/c1-9(2)11-13-15(8-7-14(5)6)12(17)16(11)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeyXDVQUSJCKNCHON-UHFFFAOYSA-N
XLogP1.31
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
2,4,5-Tri(propan-2-yl)-1,2,4-triazol-3-one
CID 20577288
2-Methyl-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 22091019
2-Methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
CID 22091021
5-Tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 59305270
4-Ethyl-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 59305272
2-Ethyl-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 132131482
7-methyl-2-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 148633432
5-Methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one
CID 153166811

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773823) is 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(CCN(C)C)c(=O)n1C(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is XDVQUSJCKNCHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9(2)11-13-15(8-7-14(5)6)12(17)16(11)10(3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 240.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).