N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline

C12H15FN4 — CID 79054436

IUPACN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline
SMILESCCn1ncnc1CNc1cc(C)cc(F)c1
InChIInChI=1S/C12H15FN4/c1-3-17-12(15-8-16-17)7-14-11-5-9(2)4-10(13)6-11/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKIWWLMKNYWMJIC-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.36
Rot. Bonds4

About N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline

N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline (PubChem CID 79054436) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline
PubChem CID79054436
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline
SMILESCCn1ncnc1CNc1cc(C)cc(F)c1
InChIInChI=1S/C12H15FN4/c1-3-17-12(15-8-16-17)7-14-11-5-9(2)4-10(13)6-11/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKIWWLMKNYWMJIC-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline (CID 79054436) is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline is CCn1ncnc1CNc1cc(C)cc(F)c1.
What is the InChIKey of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is KIWWLMKNYWMJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-3-17-12(15-8-16-17)7-14-11-5-9(2)4-10(13)6-11/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline?
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline has a molecular weight of 234.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-5-methylaniline is sourced from PubChem (CID 79054436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).