2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one

C6H12N3O+ — CID 172548598

IUPAC2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESCC(C)c1[nH]c(=O)[nH][n+]1C
InChIInChI=1S/C6H11N3O/c1-4(2)5-7-6(10)8-9(5)3/h4H,1-3H3,(H,8,10)/p+1
InChIKeyBVKADOZOQSBEBV-UHFFFAOYSA-O
MW142.18 g/mol
LogP-0.35
Rot. Bonds1

About 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one

2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one (PubChem CID 172548598) has the molecular formula C6H12N3O+ and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one.

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
PubChem CID172548598
Molecular FormulaC6H12N3O+
Molecular Weight142.18 g/mol
Exact Mass142.10
IUPAC Name2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESCC(C)c1[nH]c(=O)[nH][n+]1C
InChIInChI=1S/C6H11N3O/c1-4(2)5-7-6(10)8-9(5)3/h4H,1-3H3,(H,8,10)/p+1
InChIKeyBVKADOZOQSBEBV-UHFFFAOYSA-O
XLogP-0.35
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one
CID 10866435
3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-Isobutyl-1,2-dihydro-[1,2,4]triazol-3-one
CID 135449536
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
4-(methylamino)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 14801429
3-(2-Aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
CID 123805605
3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135708778
3-(3-Methylbutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135772730
3-Butan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 136067163
Ethane;3-ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 143054658
Molecular hydrogen;3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 144718236
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
CID 153544212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The IUPAC name of 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one (CID 172548598) is 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one.
What is the SMILES notation for 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The canonical SMILES for 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one is CC(C)c1[nH]c(=O)[nH][n+]1C.
What is the InChIKey of 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The InChIKey is BVKADOZOQSBEBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3O/c1-4(2)5-7-6(10)8-9(5)3/h4H,1-3H3,(H,8,10)/p+1.
What are the key properties of 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one has a molecular weight of 142.18 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one is sourced from PubChem (CID 172548598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).