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

C9H17N3O — CID 22091021

IUPAC2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
SMILESCCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O/c1-5-6-8-10-11(4)9(13)12(8)7(2)3/h7H,5-6H2,1-4H3
InChIKeyXCXBRKFJBLCXAP-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.12
Rot. Bonds3

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

2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one (PubChem CID 22091021) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
PubChem CID22091021
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
SMILESCCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O/c1-5-6-8-10-11(4)9(13)12(8)7(2)3/h7H,5-6H2,1-4H3
InChIKeyXCXBRKFJBLCXAP-UHFFFAOYSA-N
XLogP1.12
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one (CID 22091021) is 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one is CCCc1nn(C)c(=O)n1C(C)C.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one?
The InChIKey is XCXBRKFJBLCXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-6-8-10-11(4)9(13)12(8)7(2)3/h7H,5-6H2,1-4H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22091021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).