5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde

C14H16N4O3 — CID 82197695

IUPAC5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H16N4O3/c1-3-4-5-13-12(9-19)15-16-17(13)14-8-11(18(20)21)7-6-10(14)2/h6-9H,3-5H2,1-2H3
InChIKeyJKMUOZXSJWYABX-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.64
Rot. Bonds6

About 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde

5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde (PubChem CID 82197695) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
PubChem CID82197695
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H16N4O3/c1-3-4-5-13-12(9-19)15-16-17(13)14-8-11(18(20)21)7-6-10(14)2/h6-9H,3-5H2,1-2H3
InChIKeyJKMUOZXSJWYABX-UHFFFAOYSA-N
XLogP2.64
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361785
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
CID 94938397
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
[4-[1-(2-methyl-5-nitrophenyl)tetrazol-5-yl]phenyl]methanamine
CID 94971674

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde (CID 82197695) is 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1-c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde?
The InChIKey is JKMUOZXSJWYABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-4-5-13-12(9-19)15-16-17(13)14-8-11(18(20)21)7-6-10(14)2/h6-9H,3-5H2,1-2H3.
What are the key properties of 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde?
5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde has a molecular weight of 288.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82197695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).