4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate

C12H24N6O4 — CID 139068145

IUPAC4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate
SMILESCCCc1n[nH]c(=O)n1CCn1c(CCC)n[nH]c1=O.O.O
InChIInChI=1S/C12H20N6O2.2H2O/c1-3-5-9-13-15-11(19)17(9)7-8-18-10(6-4-2)14-16-12(18)20;;/h3-8H2,1-2H3,(H,15,19)(H,16,20);2*1H2
InChIKeyXITOVPYLXQMNHE-UHFFFAOYSA-N
MW316.36 g/mol
LogP-1.59
Rot. Bonds7

About 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate

4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate (PubChem CID 139068145) has the molecular formula C12H24N6O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate.

Molecular Properties

Compound Name4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate
PubChem CID139068145
Molecular FormulaC12H24N6O4
Molecular Weight316.36 g/mol
Exact Mass316.19
IUPAC Name4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate
SMILESCCCc1n[nH]c(=O)n1CCn1c(CCC)n[nH]c1=O.O.O
InChIInChI=1S/C12H20N6O2.2H2O/c1-3-5-9-13-15-11(19)17(9)7-8-18-10(6-4-2)14-16-12(18)20;;/h3-8H2,1-2H3,(H,15,19)(H,16,20);2*1H2
InChIKeyXITOVPYLXQMNHE-UHFFFAOYSA-N
XLogP-1.59
TPSA164.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate with MolForge

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Related Compounds

3-methyl-4-[6-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)hexyl]-1H-1,2,4-triazol-5-one
CID 71593915
1,4-Bis(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butane
CID 86184126
3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1H-1,2,4-triazol-5(4H)-one] dihydrate
CID 139070178
4-ethyl-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50982700
3-(2-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81479694
3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480274
3-(2-aminopropan-2-yl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480288
3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81481409
3-(1-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81482013
4-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 81482310
3-(aminomethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81487843
4-ethyl-3-[(1R)-1-pyrrolidin-1-ylethyl]-1H-1,2,4-triazol-5-one
CID 95147147

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate?
The IUPAC name of 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate (CID 139068145) is 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate.
What is the SMILES notation for 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate?
The canonical SMILES for 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate is CCCc1n[nH]c(=O)n1CCn1c(CCC)n[nH]c1=O.O.O.
What is the InChIKey of 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate?
The InChIKey is XITOVPYLXQMNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2.2H2O/c1-3-5-9-13-15-11(19)17(9)7-8-18-10(6-4-2)14-16-12(18)20;;/h3-8H2,1-2H3,(H,15,19)(H,16,20);2*1H2.
What are the key properties of 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate?
4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate has a molecular weight of 316.36 g/mol, XLogP of -1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)ethyl]-3-propyl-1H-1,2,4-triazol-5-one;dihydrate is sourced from PubChem (CID 139068145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).