5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one

C10H14N4O — CID 4047168

IUPAC5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nn2cnnc2)C1
InChIInChI=1S/C10H14N4O/c1-10(2)4-8(3-9(15)5-10)13-14-6-11-12-7-14/h3,6-7,13H,4-5H2,1-2H3
InChIKeyPIIOADMWVJXSJK-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.09
Rot. Bonds2

About 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one (PubChem CID 4047168) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one
PubChem CID4047168
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nn2cnnc2)C1
InChIInChI=1S/C10H14N4O/c1-10(2)4-8(3-9(15)5-10)13-14-6-11-12-7-14/h3,6-7,13H,4-5H2,1-2H3
InChIKeyPIIOADMWVJXSJK-UHFFFAOYSA-N
XLogP1.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one (CID 4047168) is 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nn2cnnc2)C1.
What is the InChIKey of 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one?
The InChIKey is PIIOADMWVJXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-10(2)4-8(3-9(15)5-10)13-14-6-11-12-7-14/h3,6-7,13H,4-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one has a molecular weight of 206.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 4047168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).