(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H20N4O3 — CID 98233009

IUPAC(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H20N4O3/c23-17(19-16-13-7-6-12(8-13)15(16)18(24)25)14-10-22(21-20-14)9-11-4-2-1-3-5-11/h1-5,10,12-13,15-16H,6-9H2,(H,19,23)(H,24,25)/t12-,13-,15-,16-/m0/s1
InChIKeyPJAHUQBIPBAVJE-SDADXPQNSA-N
MW340.38 g/mol
LogP1.56
Rot. Bonds5

About (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98233009) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98233009
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H20N4O3/c23-17(19-16-13-7-6-12(8-13)15(16)18(24)25)14-10-22(21-20-14)9-11-4-2-1-3-5-11/h1-5,10,12-13,15-16H,6-9H2,(H,19,23)(H,24,25)/t12-,13-,15-,16-/m0/s1
InChIKeyPJAHUQBIPBAVJE-SDADXPQNSA-N
XLogP1.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N'-(cyclopropanecarbonyl)triazole-4-carbohydrazide
CID 36706465
1-benzyl-N-(2-tert-butylcyclohexyl)triazole-4-carboxamide
CID 43060445
1-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 111658731
N-(1-amino-2-cyclopropylpropan-2-yl)-1-benzyltriazole-4-carboxamide
CID 119574287
(1-benzyltriazol-4-yl)-cyclohexylmethanone
CID 71763813
1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
CID 134201668
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]triazole-4-carboxamide
CID 97100576

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98233009) is (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PJAHUQBIPBAVJE-SDADXPQNSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(19-16-13-7-6-12(8-13)15(16)18(24)25)14-10-22(21-20-14)9-11-4-2-1-3-5-11/h1-5,10,12-13,15-16H,6-9H2,(H,19,23)(H,24,25)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(1-benzyltriazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98233009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).