4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one

C12H22N4O — CID 82841614

IUPAC4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one
SMILESCCCNc1nn(C)c(=O)n1C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-3-9-13-11-14-15(2)12(17)16(11)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyCZZQVIXCTQIIJG-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.91
Rot. Bonds4

About 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one

4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one (PubChem CID 82841614) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one
PubChem CID82841614
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one
SMILESCCCNc1nn(C)c(=O)n1C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-3-9-13-11-14-15(2)12(17)16(11)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyCZZQVIXCTQIIJG-UHFFFAOYSA-N
XLogP1.91
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one (CID 82841614) is 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one is CCCNc1nn(C)c(=O)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one?
The InChIKey is CZZQVIXCTQIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-9-13-11-14-15(2)12(17)16(11)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one?
4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-methyl-5-(propylamino)-1,2,4-triazol-3-one is sourced from PubChem (CID 82841614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).