1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine

C12H14BrFN4 — CID 79711166

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN4/c1-2-3-11-12(15)16-17-18(11)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3
InChIKeyFCQMABLAKKAIEB-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.76
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine

1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine (PubChem CID 79711166) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
PubChem CID79711166
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN4/c1-2-3-11-12(15)16-17-18(11)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3
InChIKeyFCQMABLAKKAIEB-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
1-[(4-bromothiophen-2-yl)methyl]-5-propyltriazol-4-amine
CID 79542088
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
1-(2,2-difluoroethyl)-5-propyltriazol-4-amine
CID 79542477
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-propyltriazol-4-amine
CID 79542077
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 79708610
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-propyltriazol-4-amine
CID 79542851
1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542917
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82698888
5-propyl-1-(2,3,5-trifluorophenyl)triazol-4-amine
CID 79508736

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine (CID 79711166) is 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine?
The InChIKey is FCQMABLAKKAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-3-11-12(15)16-17-18(11)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine?
1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine has a molecular weight of 313.17 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 79711166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).