1-propan-2-yl-1,2,4-triazole-3-carboxylate

C6H8N3O2- — CID 140659841

IUPAC1-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)n1cnc(C(=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-4(2)9-3-7-5(8-9)6(10)11/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyITSXMBPUAOXJII-UHFFFAOYSA-M
MW154.15 g/mol
LogP-0.78
Rot. Bonds2

About 1-propan-2-yl-1,2,4-triazole-3-carboxylate

1-propan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 140659841) has the molecular formula C6H8N3O2- and a molecular weight of 154.15 g/mol. Its IUPAC name is 1-propan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name1-propan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID140659841
Molecular FormulaC6H8N3O2-
Molecular Weight154.15 g/mol
Exact Mass154.06
IUPAC Name1-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)n1cnc(C(=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-4(2)9-3-7-5(8-9)6(10)11/h3-4H,1-2H3,(H,10,11)/p-1
InChIKeyITSXMBPUAOXJII-UHFFFAOYSA-M
XLogP-0.78
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 20680311
1-methyl-1,2,4-triazole-3-carboxylate
CID 52987606
3-fluoro-1-propan-2-yl-1,2,4-triazole
CID 170395825
1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide
CID 153197361
3-isocyano-1-propan-2-yl-1,2,4-triazole
CID 167343650
3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 141370525
2-bromo-1-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 146407940
2-propan-2-ylpyrazole-3-carboxylate
CID 7276397
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
(2R)-2-(3-methylpyrazol-1-yl)propanoate
CID 7018425
5-bromo-1-propan-2-ylimidazole-4-carboxylic acid
CID 84696309
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 1-propan-2-yl-1,2,4-triazole-3-carboxylate (CID 140659841) is 1-propan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 1-propan-2-yl-1,2,4-triazole-3-carboxylate is CC(C)n1cnc(C(=O)[O-])n1.
What is the InChIKey of 1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is ITSXMBPUAOXJII-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O2/c1-4(2)9-3-7-5(8-9)6(10)11/h3-4H,1-2H3,(H,10,11)/p-1.
What are the key properties of 1-propan-2-yl-1,2,4-triazole-3-carboxylate?
1-propan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 154.15 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 140659841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).