2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile

C11H9BrN4O — CID 82206450

IUPAC2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1-c1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6,17H,5,7H2
InChIKeyJCIRJYXWNAXTOS-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.72
Rot. Bonds3

About 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile

2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile (PubChem CID 82206450) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
PubChem CID82206450
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1-c1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6,17H,5,7H2
InChIKeyJCIRJYXWNAXTOS-UHFFFAOYSA-N
XLogP1.72
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946315
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
CID 82206452
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
CID 82206639
2-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206438
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
CID 15984034
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210298
[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 94944816
[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758
[5-(3-bromophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207882
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206474

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile (CID 82206450) is 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile is N#CCn1nnc(CO)c1-c1cccc(Br)c1.
What is the InChIKey of 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The InChIKey is JCIRJYXWNAXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6,17H,5,7H2.
What are the key properties of 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile has a molecular weight of 293.12 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).