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

C24H27N5O2S2 — CID 46380199

IUPAC2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2cc(C)cc(C)c2C)cc1
InChIInChI=1S/C24H27N5O2S2/c1-6-7-21-18(5)27-24-25-14-26-29(24)23(21)32-20-10-8-19(9-11-20)28-33(30,31)22-13-15(2)12-16(3)17(22)4/h8-14,28H,6-7H2,1-5H3
InChIKeyOTPRTFBUDMDCFG-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.26
Rot. Bonds7

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

2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 46380199) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID46380199
Molecular FormulaC24H27N5O2S2
Molecular Weight481.65 g/mol
Exact Mass481.16
IUPAC Name2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2cc(C)cc(C)c2C)cc1
InChIInChI=1S/C24H27N5O2S2/c1-6-7-21-18(5)27-24-25-14-26-29(24)23(21)32-20-10-8-19(9-11-20)28-33(30,31)22-13-15(2)12-16(3)17(22)4/h8-14,28H,6-7H2,1-5H3
InChIKeyOTPRTFBUDMDCFG-UHFFFAOYSA-N
XLogP5.26
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (CID 46380199) is 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is CCCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2cc(C)cc(C)c2C)cc1.
What is the InChIKey of 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is OTPRTFBUDMDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-6-7-21-18(5)27-24-25-14-26-29(24)23(21)32-20-10-8-19(9-11-20)28-33(30,31)22-13-15(2)12-16(3)17(22)4/h8-14,28H,6-7H2,1-5H3.
What are the key properties of 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 481.65 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46380199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).