N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C17H19N5OS — CID 4117175

IUPACN-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C17H19N5OS/c1-12-10-13(2)22-16(19-12)20-17(21-22)24-9-8-15(23)18-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,18,23)
InChIKeyIHQQFCBSYXQMRX-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.54
Rot. Bonds6

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

N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 4117175) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID4117175
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1
InChIInChI=1S/C17H19N5OS/c1-12-10-13(2)22-16(19-12)20-17(21-22)24-9-8-15(23)18-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,18,23)
InChIKeyIHQQFCBSYXQMRX-UHFFFAOYSA-N
XLogP2.54
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 4117175) is N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(C)n2nc(SCCC(=O)NCc3ccccc3)nc2n1.
What is the InChIKey of N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is IHQQFCBSYXQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-10-13(2)22-16(19-12)20-17(21-22)24-9-8-15(23)18-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,18,23).
What are the key properties of N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 341.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 4117175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).