2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile

C12H10N4O2 — CID 82206461

IUPAC2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
SMILESCOc1cccc(-c2c(C=O)nnn2CC#N)c1
InChIInChI=1S/C12H10N4O2/c1-18-10-4-2-3-9(7-10)12-11(8-17)14-15-16(12)6-5-13/h2-4,7-8H,6H2,1H3
InChIKeyPFAGCPATVYCYTG-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile

2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile (PubChem CID 82206461) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
PubChem CID82206461
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
SMILESCOc1cccc(-c2c(C=O)nnn2CC#N)c1
InChIInChI=1S/C12H10N4O2/c1-18-10-4-2-3-9(7-10)12-11(8-17)14-15-16(12)6-5-13/h2-4,7-8H,6H2,1H3
InChIKeyPFAGCPATVYCYTG-UHFFFAOYSA-N
XLogP1.29
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
CID 82206452
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile
CID 82206581
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
4-(3-methoxyphenyl)-1,2-oxazole-3-carbaldehyde
CID 105423012
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile (CID 82206461) is 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile is COc1cccc(-c2c(C=O)nnn2CC#N)c1.
What is the InChIKey of 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile?
The InChIKey is PFAGCPATVYCYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-10-4-2-3-9(7-10)12-11(8-17)14-15-16(12)6-5-13/h2-4,7-8H,6H2,1H3.
What are the key properties of 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile?
2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile has a molecular weight of 242.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).