5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C17H20N4S2 — CID 96542426

IUPAC5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S[C@H](C)CCSc3ccccc3)nc2n1
InChIInChI=1S/C17H20N4S2/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-14(3)9-10-22-15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXCALGOWIUNNCET-CQSZACIVSA-N
MW344.51 g/mol
LogP4.40
Rot. Bonds6

About 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 96542426) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID96542426
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S[C@H](C)CCSc3ccccc3)nc2n1
InChIInChI=1S/C17H20N4S2/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-14(3)9-10-22-15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXCALGOWIUNNCET-CQSZACIVSA-N
XLogP4.40
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol
CID 125420364
5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915233
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 7269711
(2R)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2437993
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
5,7-dimethyl-2-tritylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 16761890
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181
(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119942953
(2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119369911
1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112774329
2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135816771
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476195

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 96542426) is 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(S[C@H](C)CCSc3ccccc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XCALGOWIUNNCET-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-14(3)9-10-22-15-7-5-4-6-8-15/h4-8,11,14H,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 344.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 96542426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).