2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine

C18H30N8S2 — CID 52948659

IUPAC2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nncc(-c2cnnc(SCCN(CC)CC)n2)n1
InChIInChI=1S/C18H30N8S2/c1-5-25(6-2)9-11-27-17-21-15(13-19-23-17)16-14-20-24-18(22-16)28-12-10-26(7-3)8-4/h13-14H,5-12H2,1-4H3
InChIKeyBJIJNEWZNKZQQN-UHFFFAOYSA-N
MW422.63 g/mol
LogP2.59
Rot. Bonds13

About 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine

2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine (PubChem CID 52948659) has the molecular formula C18H30N8S2 and a molecular weight of 422.63 g/mol. Its IUPAC name is 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine
PubChem CID52948659
Molecular FormulaC18H30N8S2
Molecular Weight422.63 g/mol
Exact Mass422.20
IUPAC Name2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1nncc(-c2cnnc(SCCN(CC)CC)n2)n1
InChIInChI=1S/C18H30N8S2/c1-5-25(6-2)9-11-27-17-21-15(13-19-23-17)16-14-20-24-18(22-16)28-12-10-26(7-3)8-4/h13-14H,5-12H2,1-4H3
InChIKeyBJIJNEWZNKZQQN-UHFFFAOYSA-N
XLogP2.59
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine (CID 52948659) is 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSc1nncc(-c2cnnc(SCCN(CC)CC)n2)n1.
What is the InChIKey of 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine?
The InChIKey is BJIJNEWZNKZQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8S2/c1-5-25(6-2)9-11-27-17-21-15(13-19-23-17)16-14-20-24-18(22-16)28-12-10-26(7-3)8-4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine?
2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine has a molecular weight of 422.63 g/mol, XLogP of 2.59, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-(diethylamino)ethylsulfanyl]-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 52948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).