2-methylpropyl 5-methyl-2H-triazole-4-carboxylate

C8H13N3O2 — CID 103113233

IUPAC2-methylpropyl 5-methyl-2H-triazole-4-carboxylate
SMILESCc1n[nH]nc1C(=O)OCC(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)4-13-8(12)7-6(3)9-11-10-7/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyJXTMHBKEMJMSQB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.93
Rot. Bonds3

About 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate

2-methylpropyl 5-methyl-2H-triazole-4-carboxylate (PubChem CID 103113233) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-2H-triazole-4-carboxylate
PubChem CID103113233
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-methylpropyl 5-methyl-2H-triazole-4-carboxylate
SMILESCc1n[nH]nc1C(=O)OCC(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)4-13-8(12)7-6(3)9-11-10-7/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyJXTMHBKEMJMSQB-UHFFFAOYSA-N
XLogP0.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl 1H-1,2,3-triazole-4,5-dicarboxylate
CID 593356
Ethyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 78046
4-Methyl-[1,2,5]thiadiazole-3-carboxylic acid ethyl ester
CID 10583321
5-(Methoxymethyl)-2H-triazole-4-carboxylic acid
CID 97619424
methyl 4-(hydroxymethyl)-1H-1,2,3-triazole-5-carboxylate
CID 131500388
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
5-Carboxy-4-ethoxycarbonyl-1,2,3-triazole
CID 12998518
Di(n-butyl)-1h-1,2,3-triazole-4,5-dicarboxylate
CID 12998534
Ethyl 1-hydroxy-5-methyltriazole-4-carboxylate
CID 85913560
Ethyl 5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 57574489
2-di-fluoromethyl-5-methyl-2H-[1,2,3]triazole-4-carboxylic acid ethyl ester
CID 67023040
Ethyl 3-iodo-5-(trifluoromethyl)triazole-4-carboxylate
CID 67963507

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate (CID 103113233) is 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate is Cc1n[nH]nc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate?
The InChIKey is JXTMHBKEMJMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)4-13-8(12)7-6(3)9-11-10-7/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate?
2-methylpropyl 5-methyl-2H-triazole-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 103113233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).