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

C11H7BrN4O — CID 82206452

IUPAC2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1-c1cccc(Br)c1
InChIInChI=1S/C11H7BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6-7H,5H2
InChIKeyBZPXKUSFXRPGKE-UHFFFAOYSA-N
MW291.11 g/mol
LogP2.04
Rot. Bonds3

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

2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile (PubChem CID 82206452) has the molecular formula C11H7BrN4O and a molecular weight of 291.11 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
PubChem CID82206452
Molecular FormulaC11H7BrN4O
Molecular Weight291.11 g/mol
Exact Mass289.98
IUPAC Name2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1-c1cccc(Br)c1
InChIInChI=1S/C11H7BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6-7H,5H2
InChIKeyBZPXKUSFXRPGKE-UHFFFAOYSA-N
XLogP2.04
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
CID 82206461
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
CID 15984034
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
CID 82206639
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile
CID 82206500
5-(3-bromophenyl)thiadiazole-4-carbaldehyde
CID 83913567

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile (CID 82206452) is 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile is N#CCn1nnc(C=O)c1-c1cccc(Br)c1.
What is the InChIKey of 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile?
The InChIKey is BZPXKUSFXRPGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O/c12-9-3-1-2-8(6-9)11-10(7-17)14-15-16(11)5-4-13/h1-3,6-7H,5H2.
What are the key properties of 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile?
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile has a molecular weight of 291.11 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile is sourced from PubChem (CID 82206452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).