1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine

C11H13FN4O — CID 114419370

IUPAC1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
SMILESCOc1ccc(F)c(-n2cc(C(C)N)nn2)c1
InChIInChI=1S/C11H13FN4O/c1-7(13)10-6-16(15-14-10)11-5-8(17-2)3-4-9(11)12/h3-7H,13H2,1-2H3
InChIKeyNJURTHCXCBWPEO-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.43
Rot. Bonds3

About 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine

1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine (PubChem CID 114419370) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
PubChem CID114419370
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine
SMILESCOc1ccc(F)c(-n2cc(C(C)N)nn2)c1
InChIInChI=1S/C11H13FN4O/c1-7(13)10-6-16(15-14-10)11-5-8(17-2)3-4-9(11)12/h3-7H,13H2,1-2H3
InChIKeyNJURTHCXCBWPEO-UHFFFAOYSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
3-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]propan-1-ol
CID 113374476
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
CID 81445040
4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole
CID 135133408
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
1-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202203
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
CID 114419243
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine (CID 114419370) is 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine is COc1ccc(F)c(-n2cc(C(C)N)nn2)c1.
What is the InChIKey of 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine?
The InChIKey is NJURTHCXCBWPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-7(13)10-6-16(15-14-10)11-5-8(17-2)3-4-9(11)12/h3-7H,13H2,1-2H3.
What are the key properties of 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine?
1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine has a molecular weight of 236.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 114419370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).