N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine

C14H19FN4 — CID 61345935

IUPACN-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCc1nc(C)n(-c2ccc(CNC(C)C)cc2F)n1
InChIInChI=1S/C14H19FN4/c1-9(2)16-8-12-5-6-14(13(15)7-12)19-11(4)17-10(3)18-19/h5-7,9,16H,8H2,1-4H3
InChIKeyMBORSQGQRWEARH-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.52
Rot. Bonds4

About N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine

N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 61345935) has the molecular formula C14H19FN4 and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID61345935
Molecular FormulaC14H19FN4
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC NameN-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCc1nc(C)n(-c2ccc(CNC(C)C)cc2F)n1
InChIInChI=1S/C14H19FN4/c1-9(2)16-8-12-5-6-14(13(15)7-12)19-11(4)17-10(3)18-19/h5-7,9,16H,8H2,1-4H3
InChIKeyMBORSQGQRWEARH-UHFFFAOYSA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
N-[[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 61236697
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 55059314
N-[[3-fluoro-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542420
N-[[4-(2,3-dihydroindol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 43281003
N-[[4-(2-ethylpyrrolidin-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 54885787
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 61347111
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107888054
[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609
N-[[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3-methylphenyl]methyl]propan-2-amine
CID 62123852

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine (CID 61345935) is N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine is Cc1nc(C)n(-c2ccc(CNC(C)C)cc2F)n1.
What is the InChIKey of N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is MBORSQGQRWEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4/c1-9(2)16-8-12-5-6-14(13(15)7-12)19-11(4)17-10(3)18-19/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine has a molecular weight of 262.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 61345935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).