3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one

C16H30N6O2 — CID 158551447

IUPAC3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)n1C(C)C.CC(C)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/2C8H15N3O/c2*1-5(2)7-9-10-8(12)11(7)6(3)4/h2*5-6H,1-4H3,(H,10,12)
InChIKeyHPTSZWXOMYCVQP-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.55
Rot. Bonds4

About 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one

3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 158551447) has the molecular formula C16H30N6O2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID158551447
Molecular FormulaC16H30N6O2
Molecular Weight338.46 g/mol
Exact Mass338.24
IUPAC Name3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1n[nH]c(=O)n1C(C)C.CC(C)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/2C8H15N3O/c2*1-5(2)7-9-10-8(12)11(7)6(3)4/h2*5-6H,1-4H3,(H,10,12)
InChIKeyHPTSZWXOMYCVQP-UHFFFAOYSA-N
XLogP2.55
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one (CID 158551447) is 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)c1n[nH]c(=O)n1C(C)C.CC(C)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is HPTSZWXOMYCVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15N3O/c2*1-5(2)7-9-10-8(12)11(7)6(3)4/h2*5-6H,1-4H3,(H,10,12).
What are the key properties of 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one?
3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 338.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 158551447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).