5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde

C7H11N3O — CID 163295381

IUPAC5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nc(C=O)n(C(C)C)n1
InChIInChI=1S/C7H11N3O/c1-5(2)10-7(4-11)8-6(3)9-10/h4-5H,1-3H3
InChIKeyPLJSQWPSFNFCHV-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.98
Rot. Bonds2

About 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde

5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 163295381) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID163295381
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nc(C=O)n(C(C)C)n1
InChIInChI=1S/C7H11N3O/c1-5(2)10-7(4-11)8-6(3)9-10/h4-5H,1-3H3
InChIKeyPLJSQWPSFNFCHV-UHFFFAOYSA-N
XLogP0.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 13624278
4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 15707890
1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 28064945
3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 58764215
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
4-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 84033070
3-bromo-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 84662356
3-bromo-1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 129972900
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde (CID 163295381) is 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde is Cc1nc(C=O)n(C(C)C)n1.
What is the InChIKey of 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is PLJSQWPSFNFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-5(2)10-7(4-11)8-6(3)9-10/h4-5H,1-3H3.
What are the key properties of 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 163295381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).