methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H24N8O2S — CID 39841679

IUPACmethyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCNc1nc(N2CCCCCC2)nc(-n2cnc(SCC(=O)OC)n2)n1
InChIInChI=1S/C16H24N8O2S/c1-3-17-13-19-14(23-8-6-4-5-7-9-23)21-15(20-13)24-11-18-16(22-24)27-10-12(25)26-2/h11H,3-10H2,1-2H3,(H,17,19,20,21)
InChIKeyPNZIEDVHMZZTPU-UHFFFAOYSA-N
MW392.49 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 39841679) has the molecular formula C16H24N8O2S and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID39841679
Molecular FormulaC16H24N8O2S
Molecular Weight392.49 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCNc1nc(N2CCCCCC2)nc(-n2cnc(SCC(=O)OC)n2)n1
InChIInChI=1S/C16H24N8O2S/c1-3-17-13-19-14(23-8-6-4-5-7-9-23)21-15(20-13)24-11-18-16(22-24)27-10-12(25)26-2/h11H,3-10H2,1-2H3,(H,17,19,20,21)
InChIKeyPNZIEDVHMZZTPU-UHFFFAOYSA-N
XLogP1.53
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 39841679) is methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCNc1nc(N2CCCCCC2)nc(-n2cnc(SCC(=O)OC)n2)n1.
What is the InChIKey of methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PNZIEDVHMZZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O2S/c1-3-17-13-19-14(23-8-6-4-5-7-9-23)21-15(20-13)24-11-18-16(22-24)27-10-12(25)26-2/h11H,3-10H2,1-2H3,(H,17,19,20,21).
What are the key properties of methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 392.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 39841679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).