ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate

C18H25FN4O2 — CID 127266962

IUPACethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(CC(C)C)NCc2ccc(F)c(C)c2)n1
InChIInChI=1S/C18H25FN4O2/c1-5-25-18(24)17-21-16(22-23-17)15(8-11(2)3)20-10-13-6-7-14(19)12(4)9-13/h6-7,9,11,15,20H,5,8,10H2,1-4H3,(H,21,22,23)
InChIKeyVVILMFSFENQSSR-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.31
Rot. Bonds8

About ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 127266962) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID127266962
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Nameethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(CC(C)C)NCc2ccc(F)c(C)c2)n1
InChIInChI=1S/C18H25FN4O2/c1-5-25-18(24)17-21-16(22-23-17)15(8-11(2)3)20-10-13-6-7-14(19)12(4)9-13/h6-7,9,11,15,20H,5,8,10H2,1-4H3,(H,21,22,23)
InChIKeyVVILMFSFENQSSR-UHFFFAOYSA-N
XLogP3.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate (CID 127266962) is ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(CC(C)C)NCc2ccc(F)c(C)c2)n1.
What is the InChIKey of ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is VVILMFSFENQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-5-25-18(24)17-21-16(22-23-17)15(8-11(2)3)20-10-13-6-7-14(19)12(4)9-13/h6-7,9,11,15,20H,5,8,10H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 127266962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).