4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one

C11H17N3O — CID 131962578

IUPAC4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC23CCC(CC2)C3)c1=O
InChIInChI=1S/C11H17N3O/c1-13-10(15)14(8-12-13)7-11-4-2-9(6-11)3-5-11/h8-9H,2-7H2,1H3
InChIKeyKJOHPQBYOBQXNR-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.16
Rot. Bonds2

About 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one

4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 131962578) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID131962578
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC23CCC(CC2)C3)c1=O
InChIInChI=1S/C11H17N3O/c1-13-10(15)14(8-12-13)7-11-4-2-9(6-11)3-5-11/h8-9H,2-7H2,1H3
InChIKeyKJOHPQBYOBQXNR-UHFFFAOYSA-N
XLogP1.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one (CID 131962578) is 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one is Cn1ncn(CC23CCC(CC2)C3)c1=O.
What is the InChIKey of 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is KJOHPQBYOBQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-13-10(15)14(8-12-13)7-11-4-2-9(6-11)3-5-11/h8-9H,2-7H2,1H3.
What are the key properties of 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one?
4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 207.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 131962578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).