N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine

C13H16F2N4 — CID 103587741

IUPACN-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(F)c(-n2cc(CNC(C)C)nn2)cc1F
InChIInChI=1S/C13H16F2N4/c1-8(2)16-6-10-7-19(18-17-10)13-5-11(14)9(3)4-12(13)15/h4-5,7-8,16H,6H2,1-3H3
InChIKeyDVYDYIFVPPYQQH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.35
Rot. Bonds4

About N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 103587741) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID103587741
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1cc(F)c(-n2cc(CNC(C)C)nn2)cc1F
InChIInChI=1S/C13H16F2N4/c1-8(2)16-6-10-7-19(18-17-10)13-5-11(14)9(3)4-12(13)15/h4-5,7-8,16H,6H2,1-3H3
InChIKeyDVYDYIFVPPYQQH-UHFFFAOYSA-N
XLogP2.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103587740
N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205038
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
N-[(1-naphthalen-1-yltriazol-4-yl)methyl]propan-2-amine
CID 66206266
N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207291
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
N-[[1-(2-tert-butylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204889

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (CID 103587741) is N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is Cc1cc(F)c(-n2cc(CNC(C)C)nn2)cc1F.
What is the InChIKey of N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is DVYDYIFVPPYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-8(2)16-6-10-7-19(18-17-10)13-5-11(14)9(3)4-12(13)15/h4-5,7-8,16H,6H2,1-3H3.
What are the key properties of N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 266.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 103587741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).