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

C12H18N8O2S — CID 32802389

IUPACmethyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2nc(N(C)C)nc(N(C)C)n2)n1
InChIInChI=1S/C12H18N8O2S/c1-18(2)9-14-10(19(3)4)16-11(15-9)20-7-13-12(17-20)23-6-8(21)22-5/h7H,6H2,1-5H3
InChIKeyABPIKSBKAUSKSR-UHFFFAOYSA-N
MW338.40 g/mol
LogP-0.15
Rot. Bonds6

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

methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 32802389) has the molecular formula C12H18N8O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID32802389
Molecular FormulaC12H18N8O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2nc(N(C)C)nc(N(C)C)n2)n1
InChIInChI=1S/C12H18N8O2S/c1-18(2)9-14-10(19(3)4)16-11(15-9)20-7-13-12(17-20)23-6-8(21)22-5/h7H,6H2,1-5H3
InChIKeyABPIKSBKAUSKSR-UHFFFAOYSA-N
XLogP-0.15
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20894991
2-[[1-[4-(diethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802496
methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20894983
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
methyl 2-[[1-[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802381
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418
4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine
CID 35119955
ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841695
methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886617
ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895443
methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
CID 1476335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 32802389) is methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1ncn(-c2nc(N(C)C)nc(N(C)C)n2)n1.
What is the InChIKey of methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ABPIKSBKAUSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O2S/c1-18(2)9-14-10(19(3)4)16-11(15-9)20-7-13-12(17-20)23-6-8(21)22-5/h7H,6H2,1-5H3.
What are the key properties of methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 338.40 g/mol, XLogP of -0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 32802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).