N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine

C13H19N7OS — CID 164620224

IUPACN,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine
SMILESCCCOc1nncc(-c2cnnc(SCCN(C)C)n2)n1
InChIInChI=1S/C13H19N7OS/c1-4-6-21-12-16-10(8-14-18-12)11-9-15-19-13(17-11)22-7-5-20(2)3/h8-9H,4-7H2,1-3H3
InChIKeyVWPMSGUJHVZRJL-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.17
Rot. Bonds8

About N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine

N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine (PubChem CID 164620224) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine
PubChem CID164620224
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC NameN,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine
SMILESCCCOc1nncc(-c2cnnc(SCCN(C)C)n2)n1
InChIInChI=1S/C13H19N7OS/c1-4-6-21-12-16-10(8-14-18-12)11-9-15-19-13(17-11)22-7-5-20(2)3/h8-9H,4-7H2,1-3H3
InChIKeyVWPMSGUJHVZRJL-UHFFFAOYSA-N
XLogP1.17
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine (CID 164620224) is N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine is CCCOc1nncc(-c2cnnc(SCCN(C)C)n2)n1.
What is the InChIKey of N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine?
The InChIKey is VWPMSGUJHVZRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-4-6-21-12-16-10(8-14-18-12)11-9-15-19-13(17-11)22-7-5-20(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine?
N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine has a molecular weight of 321.41 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-(3-propoxy-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 164620224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).