N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C13H19N5OS — CID 2302370

IUPACN-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H19N5OS/c1-4-5-6-14-11(19)8-20-13-16-12-15-9(2)7-10(3)18(12)17-13/h7H,4-6,8H2,1-3H3,(H,14,19)
InChIKeyMOWIJSMOVPQLGH-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.75
Rot. Bonds6

About N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2302370) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2302370
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC NameN-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H19N5OS/c1-4-5-6-14-11(19)8-20-13-16-12-15-9(2)7-10(3)18(12)17-13/h7H,4-6,8H2,1-3H3,(H,14,19)
InChIKeyMOWIJSMOVPQLGH-UHFFFAOYSA-N
XLogP1.75
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 2302370) is N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MOWIJSMOVPQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-5-6-14-11(19)8-20-13-16-12-15-9(2)7-10(3)18(12)17-13/h7H,4-6,8H2,1-3H3,(H,14,19).
What are the key properties of N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 293.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2302370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).