N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

C11H12F2N4 — CID 65360302

IUPACN-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)c1cccc(F)c1F
InChIInChI=1S/C11H12F2N4/c1-2-14-10(11-15-6-16-17-11)7-4-3-5-8(12)9(7)13/h3-6,10,14H,2H2,1H3,(H,15,16,17)
InChIKeyGPLSKVDZYGYRRL-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.78
Rot. Bonds4

About N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine

N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (PubChem CID 65360302) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
PubChem CID65360302
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)c1cccc(F)c1F
InChIInChI=1S/C11H12F2N4/c1-2-14-10(11-15-6-16-17-11)7-4-3-5-8(12)9(7)13/h3-6,10,14H,2H2,1H3,(H,15,16,17)
InChIKeyGPLSKVDZYGYRRL-UHFFFAOYSA-N
XLogP1.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79743205
N-[(2,3-difluorophenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 63988191
N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79704367
N-[furan-2-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360723
N-[furan-3-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360300
N-[(5-bromo-2-fluorophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 114894890
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[(2,3-difluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 63667756
N-[(4-chloro-3-methylphenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 115861982
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
1-(2,3-difluoro-4-methylphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine
CID 107513462
N-[(2,4-dimethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360353

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine (CID 65360302) is N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is CCNC(c1ncn[nH]1)c1cccc(F)c1F.
What is the InChIKey of N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The InChIKey is GPLSKVDZYGYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-2-14-10(11-15-6-16-17-11)7-4-3-5-8(12)9(7)13/h3-6,10,14H,2H2,1H3,(H,15,16,17).
What are the key properties of N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine has a molecular weight of 238.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 65360302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).