5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C9H13N5OS — CID 66219330

IUPAC5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNCCCSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C9H13N5OS/c10-2-1-3-16-5-7-4-8(15)14-9(13-7)11-6-12-14/h4,6H,1-3,5,10H2,(H,11,12,13)
InChIKeyBBCXNXOUQOGCSH-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.00
Rot. Bonds5

About 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 66219330) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID66219330
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNCCCSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C9H13N5OS/c10-2-1-3-16-5-7-4-8(15)14-9(13-7)11-6-12-14/h4,6H,1-3,5,10H2,(H,11,12,13)
InChIKeyBBCXNXOUQOGCSH-UHFFFAOYSA-N
XLogP-0.00
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 66219330) is 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is NCCCSCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BBCXNXOUQOGCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c10-2-1-3-16-5-7-4-8(15)14-9(13-7)11-6-12-14/h4,6H,1-3,5,10H2,(H,11,12,13).
What are the key properties of 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 239.30 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66219330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).