3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

C11H18N4O — CID 81479712

IUPAC3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CC2)CCCCC1
InChIInChI=1S/C11H18N4O/c12-11(6-2-1-3-7-11)9-13-14-10(16)15(9)8-4-5-8/h8H,1-7,12H2,(H,14,16)
InChIKeyVXQVFYLBSHSEDD-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.02
Rot. Bonds2

About 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 81479712) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID81479712
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNC1(c2n[nH]c(=O)n2C2CC2)CCCCC1
InChIInChI=1S/C11H18N4O/c12-11(6-2-1-3-7-11)9-13-14-10(16)15(9)8-4-5-8/h8H,1-7,12H2,(H,14,16)
InChIKeyVXQVFYLBSHSEDD-UHFFFAOYSA-N
XLogP1.02
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 81479712) is 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is NC1(c2n[nH]c(=O)n2C2CC2)CCCCC1.
What is the InChIKey of 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is VXQVFYLBSHSEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c12-11(6-2-1-3-7-11)9-13-14-10(16)15(9)8-4-5-8/h8H,1-7,12H2,(H,14,16).
What are the key properties of 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 222.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81479712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).