3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C13H15N5O2S — CID 79960382

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3cc(N)ccc3o2)n[nH]c1=O
InChIInChI=1S/C13H15N5O2S/c1-2-5-18-12(19)16-17-13(18)21-7-11-15-9-6-8(14)3-4-10(9)20-11/h3-4,6H,2,5,7,14H2,1H3,(H,16,19)
InChIKeyNXZCISQBLGJMEY-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.00
Rot. Bonds5

About 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 79960382) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID79960382
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3cc(N)ccc3o2)n[nH]c1=O
InChIInChI=1S/C13H15N5O2S/c1-2-5-18-12(19)16-17-13(18)21-7-11-15-9-6-8(14)3-4-10(9)20-11/h3-4,6H,2,5,7,14H2,1H3,(H,16,19)
InChIKeyNXZCISQBLGJMEY-UHFFFAOYSA-N
XLogP2.00
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 79960382) is 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc3cc(N)ccc3o2)n[nH]c1=O.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is NXZCISQBLGJMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-2-5-18-12(19)16-17-13(18)21-7-11-15-9-6-8(14)3-4-10(9)20-11/h3-4,6H,2,5,7,14H2,1H3,(H,16,19).
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79960382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).