ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

C28H29N5O2S — CID 54464774

IUPACethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H29N5O2S/c1-4-6-11-25-24(16-20-12-14-21(15-13-20)23-10-8-7-9-22(23)17-29)27-31-28(32-33(27)19(3)30-25)36-18-26(34)35-5-2/h7-10,12-15H,4-6,11,16,18H2,1-3H3
InChIKeyXEBKBSYRZBIQHI-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.56
Rot. Bonds10

About ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 54464774) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID54464774
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Nameethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H29N5O2S/c1-4-6-11-25-24(16-20-12-14-21(15-13-20)23-10-8-7-9-22(23)17-29)27-31-28(32-33(27)19(3)30-25)36-18-26(34)35-5-2/h7-10,12-15H,4-6,11,16,18H2,1-3H3
InChIKeyXEBKBSYRZBIQHI-UHFFFAOYSA-N
XLogP5.56
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (CID 54464774) is ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is CCCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is XEBKBSYRZBIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-4-6-11-25-24(16-20-12-14-21(15-13-20)23-10-8-7-9-22(23)17-29)27-31-28(32-33(27)19(3)30-25)36-18-26(34)35-5-2/h7-10,12-15H,4-6,11,16,18H2,1-3H3.
What are the key properties of ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 499.64 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 54464774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).