2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride

C16H20ClN5S — CID 12915212

IUPAC2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCCCNc1cc(C)nc2nc(SCc3ccccc3)nn12.Cl
InChIInChI=1S/C16H19N5S.ClH/c1-3-9-17-14-10-12(2)18-15-19-16(20-21(14)15)22-11-13-7-5-4-6-8-13;/h4-8,10,17H,3,9,11H2,1-2H3;1H
InChIKeyNYRUCFVVDDJXIB-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.97
Rot. Bonds6

About 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride

2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride (PubChem CID 12915212) has the molecular formula C16H20ClN5S and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
PubChem CID12915212
Molecular FormulaC16H20ClN5S
Molecular Weight349.89 g/mol
Exact Mass349.11
IUPAC Name2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCCCNc1cc(C)nc2nc(SCc3ccccc3)nn12.Cl
InChIInChI=1S/C16H19N5S.ClH/c1-3-9-17-14-10-12(2)18-15-19-16(20-21(14)15)22-11-13-7-5-4-6-8-13;/h4-8,10,17H,3,9,11H2,1-2H3;1H
InChIKeyNYRUCFVVDDJXIB-UHFFFAOYSA-N
XLogP3.97
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride (CID 12915212) is 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride is CCCNc1cc(C)nc2nc(SCc3ccccc3)nn12.Cl.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The InChIKey is NYRUCFVVDDJXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S.ClH/c1-3-9-17-14-10-12(2)18-15-19-16(20-21(14)15)22-11-13-7-5-4-6-8-13;/h4-8,10,17H,3,9,11H2,1-2H3;1H.
What are the key properties of 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride has a molecular weight of 349.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride is sourced from PubChem (CID 12915212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).