[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine

C13H17BrN4 — CID 94937588

IUPAC[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9,15H2,1H3
InChIKeyJNZJDSAQPAJPMH-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.83
Rot. Bonds5

About [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine

[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine (PubChem CID 94937588) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
PubChem CID94937588
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9,15H2,1H3
InChIKeyJNZJDSAQPAJPMH-UHFFFAOYSA-N
XLogP2.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine?
The IUPAC name of [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine (CID 94937588) is [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine is CCCCc1c(CN)nnn1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine?
The InChIKey is JNZJDSAQPAJPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9,15H2,1H3.
What are the key properties of [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine?
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine has a molecular weight of 309.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine is sourced from PubChem (CID 94937588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).