4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C16H17N5OS — CID 51081457

IUPAC4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1nc2nc(SCc3ccc(C(N)=O)cc3)nn2c(C)c1C
InChIInChI=1S/C16H17N5OS/c1-9-10(2)18-15-19-16(20-21(15)11(9)3)23-8-12-4-6-13(7-5-12)14(17)22/h4-7H,8H2,1-3H3,(H2,17,22)
InChIKeyRBJJHVBGOWHWFH-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.44
Rot. Bonds4

About 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 51081457) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID51081457
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1nc2nc(SCc3ccc(C(N)=O)cc3)nn2c(C)c1C
InChIInChI=1S/C16H17N5OS/c1-9-10(2)18-15-19-16(20-21(15)11(9)3)23-8-12-4-6-13(7-5-12)14(17)22/h4-7H,8H2,1-3H3,(H2,17,22)
InChIKeyRBJJHVBGOWHWFH-UHFFFAOYSA-N
XLogP2.44
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 51081457) is 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1nc2nc(SCc3ccc(C(N)=O)cc3)nn2c(C)c1C.
What is the InChIKey of 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is RBJJHVBGOWHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-9-10(2)18-15-19-16(20-21(15)11(9)3)23-8-12-4-6-13(7-5-12)14(17)22/h4-7H,8H2,1-3H3,(H2,17,22).
What are the key properties of 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 327.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 51081457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).