ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate

C17H19N7O3 — CID 1262082

IUPACethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1-c1ccccc1
InChIInChI=1S/C17H19N7O3/c1-5-27-14(25)12-13(11-9-7-6-8-10-11)24(22-21-12)16-18-15(23(2)3)19-17(20-16)26-4/h6-10H,5H2,1-4H3
InChIKeyUSRGMWYRPNFNEU-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.37
Rot. Bonds6

About ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate

ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate (PubChem CID 1262082) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate
PubChem CID1262082
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Nameethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1-c1ccccc1
InChIInChI=1S/C17H19N7O3/c1-5-27-14(25)12-13(11-9-7-6-8-10-11)24(22-21-12)16-18-15(23(2)3)19-17(20-16)26-4/h6-10H,5H2,1-4H3
InChIKeyUSRGMWYRPNFNEU-UHFFFAOYSA-N
XLogP1.37
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate (CID 1262082) is ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate?
The InChIKey is USRGMWYRPNFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-5-27-14(25)12-13(11-9-7-6-8-10-11)24(22-21-12)16-18-15(23(2)3)19-17(20-16)26-4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate?
ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 1262082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).