N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine

C13H19N9S — CID 147579750

IUPACN,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine
SMILESCC(C)c1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1
InChIInChI=1S/C13H19N9S/c1-9(2)10-7-11(22-12(16-10)14-8-15-22)23-13-17-18-19-21(13)6-5-20(3)4/h7-9H,5-6H2,1-4H3
InChIKeyFWEFDJTYMYEBON-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.95
Rot. Bonds6

About N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine

N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine (PubChem CID 147579750) has the molecular formula C13H19N9S and a molecular weight of 333.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine
PubChem CID147579750
Molecular FormulaC13H19N9S
Molecular Weight333.43 g/mol
Exact Mass333.15
IUPAC NameN,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine
SMILESCC(C)c1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1
InChIInChI=1S/C13H19N9S/c1-9(2)10-7-11(22-12(16-10)14-8-15-22)23-13-17-18-19-21(13)6-5-20(3)4/h7-9H,5-6H2,1-4H3
InChIKeyFWEFDJTYMYEBON-UHFFFAOYSA-N
XLogP0.95
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine (CID 147579750) is N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine is CC(C)c1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1.
What is the InChIKey of N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine?
The InChIKey is FWEFDJTYMYEBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N9S/c1-9(2)10-7-11(22-12(16-10)14-8-15-22)23-13-17-18-19-21(13)6-5-20(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine?
N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine has a molecular weight of 333.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine is sourced from PubChem (CID 147579750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).