3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C6H12N4O — CID 134470058

IUPAC3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1C
InChIInChI=1S/C6H12N4O/c1-9(2)4-5-7-8-6(11)10(5)3/h4H2,1-3H3,(H,8,11)
InChIKeyYNTCMWIJJDKSCH-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.83
Rot. Bonds2

About 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 134470058) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID134470058
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1C
InChIInChI=1S/C6H12N4O/c1-9(2)4-5-7-8-6(11)10(5)3/h4H2,1-3H3,(H,8,11)
InChIKeyYNTCMWIJJDKSCH-UHFFFAOYSA-N
XLogP-0.83
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 122156630
3-(aminomethyl)-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 167725897
3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
CID 2436971
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81908907
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
5-Methylaminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135469014
4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
CID 154642087
3-ethyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235072
4-(dimethylamino)-3-methyl-1H-1,2,4-triazol-5-one
CID 22908165

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 134470058) is 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one is CN(C)Cc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YNTCMWIJJDKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-9(2)4-5-7-8-6(11)10(5)3/h4H2,1-3H3,(H,8,11).
What are the key properties of 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134470058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).