2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H15ClN4S — CID 7269711

IUPAC2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S[C@@H](C)c3ccccc3Cl)nc2n1
InChIInChI=1S/C15H15ClN4S/c1-9-8-10(2)20-14(17-9)18-15(19-20)21-11(3)12-6-4-5-7-13(12)16/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeySYWYOTWXYXKSPU-NSHDSACASA-N
MW318.83 g/mol
LogP4.25
Rot. Bonds3

About 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 7269711) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID7269711
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(S[C@@H](C)c3ccccc3Cl)nc2n1
InChIInChI=1S/C15H15ClN4S/c1-9-8-10(2)20-14(17-9)18-15(19-20)21-11(3)12-6-4-5-7-13(12)16/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeySYWYOTWXYXKSPU-NSHDSACASA-N
XLogP4.25
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 7269711) is 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(S[C@@H](C)c3ccccc3Cl)nc2n1.
What is the InChIKey of 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SYWYOTWXYXKSPU-NSHDSACASA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-9-8-10(2)20-14(17-9)18-15(19-20)21-11(3)12-6-4-5-7-13(12)16/h4-8,11H,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.83 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).