1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde

C12H12N4O3 — CID 82200045

IUPAC1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c1-8(2)12-11(7-17)13-14-15(12)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3
InChIKeyDGJKBJQWPPTFQW-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.11
Rot. Bonds4

About 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde

1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82200045) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82200045
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c1-8(2)12-11(7-17)13-14-15(12)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3
InChIKeyDGJKBJQWPPTFQW-UHFFFAOYSA-N
XLogP2.11
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.11
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

1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328227
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
CID 103084320
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde (CID 82200045) is 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde is CC(C)c1c(C=O)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is DGJKBJQWPPTFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8(2)12-11(7-17)13-14-15(12)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3.
What are the key properties of 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 260.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82200045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).