5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one

C6H12N4O — CID 136965955

IUPAC5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CCCN)[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-10-6(11)8-5(9-10)3-2-4-7/h2-4,7H2,1H3,(H,8,9,11)
InChIKeyOASJCFWDYMABOS-UHFFFAOYSA-N
MW156.19 g/mol
LogP-1.00
Rot. Bonds3

About 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one

5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136965955) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID136965955
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CCCN)[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-10-6(11)8-5(9-10)3-2-4-7/h2-4,7H2,1H3,(H,8,9,11)
InChIKeyOASJCFWDYMABOS-UHFFFAOYSA-N
XLogP-1.00
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 136965955) is 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CCCN)[nH]c1=O.
What is the InChIKey of 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is OASJCFWDYMABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-10-6(11)8-5(9-10)3-2-4-7/h2-4,7H2,1H3,(H,8,9,11).
What are the key properties of 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 156.19 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136965955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).