(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine

C12H15FN4 — CID 114213305

IUPAC(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine
SMILESCCn1nncc1C(N)c1cc(C)ccc1F
InChIInChI=1S/C12H15FN4/c1-3-17-11(7-15-16-17)12(14)9-6-8(2)4-5-10(9)13/h4-7,12H,3,14H2,1-2H3
InChIKeyXUSHCEKFDOJKAF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.79
Rot. Bonds3

About (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine

(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine (PubChem CID 114213305) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine
PubChem CID114213305
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine
SMILESCCn1nncc1C(N)c1cc(C)ccc1F
InChIInChI=1S/C12H15FN4/c1-3-17-11(7-15-16-17)12(14)9-6-8(2)4-5-10(9)13/h4-7,12H,3,14H2,1-2H3
InChIKeyXUSHCEKFDOJKAF-UHFFFAOYSA-N
XLogP1.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-(3-ethyltriazol-4-yl)methanamine
CID 114213148
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-5-methylphenyl)methanamine
CID 105040526
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680
(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine
CID 105038579
(5-bromo-2-fluorophenyl)-(3-ethyltriazol-4-yl)methanol
CID 114212999
(2,4-difluorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114687630
(3,5-dibromophenyl)-(3-ethyltriazol-4-yl)methanamine
CID 114213442
(2-fluoro-5-methylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 62515845
2-(3,5-dimethylphenyl)-1-(3-ethyltriazol-4-yl)ethanamine
CID 114213187
(3-ethyltriazol-4-yl)-(furan-3-yl)methanamine
CID 130484270
[(2,6-difluoro-3-methylphenyl)-(3-ethyltriazol-4-yl)methyl]hydrazine
CID 114213669
(2,6-difluoro-3-methylphenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 115852896

Frequently Asked Questions

What is the IUPAC name of (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine?
The IUPAC name of (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine (CID 114213305) is (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine.
What is the SMILES notation for (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine?
The canonical SMILES for (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine is CCn1nncc1C(N)c1cc(C)ccc1F.
What is the InChIKey of (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine?
The InChIKey is XUSHCEKFDOJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-3-17-11(7-15-16-17)12(14)9-6-8(2)4-5-10(9)13/h4-7,12H,3,14H2,1-2H3.
What are the key properties of (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine?
(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine has a molecular weight of 234.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine is sourced from PubChem (CID 114213305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).