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

C24H25N5O3S — CID 46380045

IUPAC3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H25N5O3S/c1-5-6-19-15(2)27-24-25-14-26-29(24)23(19)33-18-10-8-17(9-11-18)28-22(30)16-7-12-20(31-3)21(13-16)32-4/h7-14H,5-6H2,1-4H3,(H,28,30)
InChIKeyOGKPYRHGICECMR-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.81
Rot. Bonds8

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

3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (PubChem CID 46380045) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
PubChem CID46380045
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H25N5O3S/c1-5-6-19-15(2)27-24-25-14-26-29(24)23(19)33-18-10-8-17(9-11-18)28-22(30)16-7-12-20(31-3)21(13-16)32-4/h7-14H,5-6H2,1-4H3,(H,28,30)
InChIKeyOGKPYRHGICECMR-UHFFFAOYSA-N
XLogP4.81
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (CID 46380045) is 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is CCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The InChIKey is OGKPYRHGICECMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-5-6-19-15(2)27-24-25-14-26-29(24)23(19)33-18-10-8-17(9-11-18)28-22(30)16-7-12-20(31-3)21(13-16)32-4/h7-14H,5-6H2,1-4H3,(H,28,30).
What are the key properties of 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 46380045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).