(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid

C8H11N3O2 — CID 96628478

IUPAC(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid
SMILESCn1nnc2c1C[C@@H](C(=O)O)CC2
InChIInChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyKSSGMJJRJZLREA-YFKPBYRVSA-N
MW181.19 g/mol
LogP0.00
Rot. Bonds1

About (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid

(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid (PubChem CID 96628478) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid
PubChem CID96628478
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid
SMILESCn1nnc2c1C[C@@H](C(=O)O)CC2
InChIInChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyKSSGMJJRJZLREA-YFKPBYRVSA-N
XLogP0.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid?
The IUPAC name of (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid (CID 96628478) is (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid.
What is the SMILES notation for (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid?
The canonical SMILES for (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid is Cn1nnc2c1C[C@@H](C(=O)O)CC2.
What is the InChIKey of (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid?
The InChIKey is KSSGMJJRJZLREA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid?
(5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid is sourced from PubChem (CID 96628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).