7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H17N5OS — CID 82554831

IUPAC7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(CCCN)nn3c2=O)cc1
InChIInChI=1S/C15H17N5OS/c1-10-4-6-11(7-5-10)9-12-14(21)20-15(18-17-12)22-13(19-20)3-2-8-16/h4-7H,2-3,8-9,16H2,1H3
InChIKeyOVKOYEXSBVGNRV-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.34
Rot. Bonds5

About 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554831) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554831
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(Cc2nnc3sc(CCCN)nn3c2=O)cc1
InChIInChI=1S/C15H17N5OS/c1-10-4-6-11(7-5-10)9-12-14(21)20-15(18-17-12)22-13(19-20)3-2-8-16/h4-7H,2-3,8-9,16H2,1H3
InChIKeyOVKOYEXSBVGNRV-UHFFFAOYSA-N
XLogP1.34
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554831) is 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(Cc2nnc3sc(CCCN)nn3c2=O)cc1.
What is the InChIKey of 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is OVKOYEXSBVGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10-4-6-11(7-5-10)9-12-14(21)20-15(18-17-12)22-13(19-20)3-2-8-16/h4-7H,2-3,8-9,16H2,1H3.
What are the key properties of 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 315.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).