N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide

C23H23N5O3S — CID 46379973

IUPACN-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide
SMILESCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O3S/c1-5-18-14(2)26-23-24-13-25-28(23)22(18)32-17-9-7-16(8-10-17)27-21(29)15-6-11-19(30-3)20(12-15)31-4/h6-13H,5H2,1-4H3,(H,27,29)
InChIKeyJGKIFAJYMZLSER-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.42
Rot. Bonds7

About N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide

N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 46379973) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID46379973
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide
SMILESCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N5O3S/c1-5-18-14(2)26-23-24-13-25-28(23)22(18)32-17-9-7-16(8-10-17)27-21(29)15-6-11-19(30-3)20(12-15)31-4/h6-13H,5H2,1-4H3,(H,27,29)
InChIKeyJGKIFAJYMZLSER-UHFFFAOYSA-N
XLogP4.42
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide (CID 46379973) is N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide is CCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is JGKIFAJYMZLSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-5-18-14(2)26-23-24-13-25-28(23)22(18)32-17-9-7-16(8-10-17)27-21(29)15-6-11-19(30-3)20(12-15)31-4/h6-13H,5H2,1-4H3,(H,27,29).
What are the key properties of N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 449.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 46379973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).