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

C8H16N4O — CID 81481409

IUPAC3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CCCN)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-2-6-12-7(4-3-5-9)10-11-8(12)13/h2-6,9H2,1H3,(H,11,13)
InChIKeyPWWKFUUCELRBDX-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.13
Rot. Bonds5

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

3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 81481409) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID81481409
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CCCN)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-2-6-12-7(4-3-5-9)10-11-8(12)13/h2-6,9H2,1H3,(H,11,13)
InChIKeyPWWKFUUCELRBDX-UHFFFAOYSA-N
XLogP-0.13
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 81481409) is 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(CCCN)n[nH]c1=O.
What is the InChIKey of 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PWWKFUUCELRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-2-6-12-7(4-3-5-9)10-11-8(12)13/h2-6,9H2,1H3,(H,11,13).
What are the key properties of 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).