3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine

C14H20N6S2 — CID 155567774

IUPAC3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine
SMILESCC(C)CSc1nncc(-c2cnnc(SCC(C)C)n2)n1
InChIInChI=1S/C14H20N6S2/c1-9(2)7-21-13-17-11(5-15-19-13)12-6-16-20-14(18-12)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyAGSVRIDFANOTDH-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.22
Rot. Bonds7

About 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine

3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine (PubChem CID 155567774) has the molecular formula C14H20N6S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine
PubChem CID155567774
Molecular FormulaC14H20N6S2
Molecular Weight336.49 g/mol
Exact Mass336.12
IUPAC Name3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine
SMILESCC(C)CSc1nncc(-c2cnnc(SCC(C)C)n2)n1
InChIInChI=1S/C14H20N6S2/c1-9(2)7-21-13-17-11(5-15-19-13)12-6-16-20-14(18-12)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyAGSVRIDFANOTDH-UHFFFAOYSA-N
XLogP3.22
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine?
The IUPAC name of 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine (CID 155567774) is 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine is CC(C)CSc1nncc(-c2cnnc(SCC(C)C)n2)n1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine?
The InChIKey is AGSVRIDFANOTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S2/c1-9(2)7-21-13-17-11(5-15-19-13)12-6-16-20-14(18-12)22-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine?
3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine has a molecular weight of 336.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine is sourced from PubChem (CID 155567774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).