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

C17H17N5O3S — CID 2438282

IUPACN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C17H17N5O3S/c1-10-8-11(2)22-16(18-10)20-17(21-22)26-9-14(23)19-15(24)12-4-6-13(25-3)7-5-12/h4-8H,9H2,1-3H3,(H,19,23,24)
InChIKeyVVMPWEZPIANXGR-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.80
Rot. Bonds5

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

N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide (PubChem CID 2438282) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide
PubChem CID2438282
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C17H17N5O3S/c1-10-8-11(2)22-16(18-10)20-17(21-22)26-9-14(23)19-15(24)12-4-6-13(25-3)7-5-12/h4-8H,9H2,1-3H3,(H,19,23,24)
InChIKeyVVMPWEZPIANXGR-UHFFFAOYSA-N
XLogP1.80
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide (CID 2438282) is N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide?
The InChIKey is VVMPWEZPIANXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-8-11(2)22-16(18-10)20-17(21-22)26-9-14(23)19-15(24)12-4-6-13(25-3)7-5-12/h4-8H,9H2,1-3H3,(H,19,23,24).
What are the key properties of N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide?
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide has a molecular weight of 371.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide is sourced from PubChem (CID 2438282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).