1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide

C8H15N5O — CID 166768857

IUPAC1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide
SMILESCc1nn(C)c(=O)n1/C(N)=N/C(C)C
InChIInChI=1S/C8H15N5O/c1-5(2)10-7(9)13-6(3)11-12(4)8(13)14/h5H,1-4H3,(H2,9,10)
InChIKeyXFCVISIGSRVTCC-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.54
Rot. Bonds1

About 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide

1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide (PubChem CID 166768857) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide
PubChem CID166768857
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide
SMILESCc1nn(C)c(=O)n1/C(N)=N/C(C)C
InChIInChI=1S/C8H15N5O/c1-5(2)10-7(9)13-6(3)11-12(4)8(13)14/h5H,1-4H3,(H2,9,10)
InChIKeyXFCVISIGSRVTCC-UHFFFAOYSA-N
XLogP-0.54
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide
CID 21612156
5-(Aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109020
5-Amino-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 82841786

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide (CID 166768857) is 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide is Cc1nn(C)c(=O)n1/C(N)=N/C(C)C.
What is the InChIKey of 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide?
The InChIKey is XFCVISIGSRVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-5(2)10-7(9)13-6(3)11-12(4)8(13)14/h5H,1-4H3,(H2,9,10).
What are the key properties of 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide?
1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide has a molecular weight of 197.24 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-oxo-N'-propan-2-yl-1,2,4-triazole-4-carboximidamide is sourced from PubChem (CID 166768857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).