3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H20N6OS — CID 63820201

IUPAC3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2c(CC(C)N)c(C)nn2C)n[nH]c1=O
InChIInChI=1S/C12H20N6OS/c1-5-18-11(19)14-15-12(18)20-10-9(6-7(2)13)8(3)16-17(10)4/h7H,5-6,13H2,1-4H3,(H,14,19)
InChIKeyZQMIFDQRQPVNTN-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.67
Rot. Bonds5

About 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 63820201) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID63820201
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2c(CC(C)N)c(C)nn2C)n[nH]c1=O
InChIInChI=1S/C12H20N6OS/c1-5-18-11(19)14-15-12(18)20-10-9(6-7(2)13)8(3)16-17(10)4/h7H,5-6,13H2,1-4H3,(H,14,19)
InChIKeyZQMIFDQRQPVNTN-UHFFFAOYSA-N
XLogP0.67
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 63820201) is 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2c(CC(C)N)c(C)nn2C)n[nH]c1=O.
What is the InChIKey of 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZQMIFDQRQPVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-5-18-11(19)14-15-12(18)20-10-9(6-7(2)13)8(3)16-17(10)4/h7H,5-6,13H2,1-4H3,(H,14,19).
What are the key properties of 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.40 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopropyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63820201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).