N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C16H26N6OS — CID 3434904

IUPACN-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H26N6OS/c1-5-21(6-2)9-7-8-17-14(23)11-24-16-19-15-18-12(3)10-13(4)22(15)20-16/h10H,5-9,11H2,1-4H3,(H,17,23)
InChIKeyUFWCKKKECWFDPK-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.68
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3434904) has the molecular formula C16H26N6OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3434904
Molecular FormulaC16H26N6OS
Molecular Weight350.49 g/mol
Exact Mass350.19
IUPAC NameN-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H26N6OS/c1-5-21(6-2)9-7-8-17-14(23)11-24-16-19-15-18-12(3)10-13(4)22(15)20-16/h10H,5-9,11H2,1-4H3,(H,17,23)
InChIKeyUFWCKKKECWFDPK-UHFFFAOYSA-N
XLogP1.68
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 3434904) is N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is CCN(CC)CCCNC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UFWCKKKECWFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS/c1-5-21(6-2)9-7-8-17-14(23)11-24-16-19-15-18-12(3)10-13(4)22(15)20-16/h10H,5-9,11H2,1-4H3,(H,17,23).
What are the key properties of N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?
N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 350.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3434904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).