3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one

C4H8N3O+ — CID 18726736

IUPAC3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
SMILESCC1=NNC(=O)[NH+]1C
InChIInChI=1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)/p+1
InChIKeyBVNFZLFQKJYVDJ-UHFFFAOYSA-O
MW114.13 g/mol
LogP-1.44
Rot. Bonds

About 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one

3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one (PubChem CID 18726736) has the molecular formula C4H8N3O+ and a molecular weight of 114.13 g/mol. Its IUPAC name is 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one.

Molecular Properties

Compound Name3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
PubChem CID18726736
Molecular FormulaC4H8N3O+
Molecular Weight114.13 g/mol
Exact Mass114.07
IUPAC Name3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
SMILESCC1=NNC(=O)[NH+]1C
InChIInChI=1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)/p+1
InChIKeyBVNFZLFQKJYVDJ-UHFFFAOYSA-O
XLogP-1.44
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.13
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one?
The IUPAC name of 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one (CID 18726736) is 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one.
What is the SMILES notation for 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one?
The canonical SMILES for 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one is CC1=NNC(=O)[NH+]1C.
What is the InChIKey of 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one?
The InChIKey is BVNFZLFQKJYVDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)/p+1.
What are the key properties of 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one?
3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one has a molecular weight of 114.13 g/mol, XLogP of -1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one is sourced from PubChem (CID 18726736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).