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

C20H17N5OS — CID 46320785

IUPAC4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Sc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C20H17N5OS/c1-13-7-9-15(10-8-13)19(26)24-16-5-3-4-6-17(16)27-18-11-14(2)23-20-21-12-22-25(18)20/h3-12H,1-2H3,(H,24,26)
InChIKeyGPGYUJYAKJFUDY-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.14
Rot. Bonds4

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

4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (PubChem CID 46320785) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
PubChem CID46320785
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Sc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C20H17N5OS/c1-13-7-9-15(10-8-13)19(26)24-16-5-3-4-6-17(16)27-18-11-14(2)23-20-21-12-22-25(18)20/h3-12H,1-2H3,(H,24,26)
InChIKeyGPGYUJYAKJFUDY-UHFFFAOYSA-N
XLogP4.14
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (CID 46320785) is 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccccc2Sc2cc(C)nc3ncnn23)cc1.
What is the InChIKey of 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The InChIKey is GPGYUJYAKJFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-7-9-15(10-8-13)19(26)24-16-5-3-4-6-17(16)27-18-11-14(2)23-20-21-12-22-25(18)20/h3-12H,1-2H3,(H,24,26).
What are the key properties of 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide has a molecular weight of 375.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 46320785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).