(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid

C6H7ClN4O2 — CID 134353700

IUPAC(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(Cl)NC1n1cncn1
InChIInChI=1S/C6H7ClN4O2/c7-4-3(6(12)13)5(10-4)11-2-8-1-9-11/h1-5,10H,(H,12,13)/t3-,4?,5?/m0/s1
InChIKeyXBXGSPKSACGBHG-KLFYCJEISA-N
MW202.60 g/mol
LogP-0.35
Rot. Bonds2

About (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid

(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid (PubChem CID 134353700) has the molecular formula C6H7ClN4O2 and a molecular weight of 202.60 g/mol. Its IUPAC name is (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid
PubChem CID134353700
Molecular FormulaC6H7ClN4O2
Molecular Weight202.60 g/mol
Exact Mass202.03
IUPAC Name(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(Cl)NC1n1cncn1
InChIInChI=1S/C6H7ClN4O2/c7-4-3(6(12)13)5(10-4)11-2-8-1-9-11/h1-5,10H,(H,12,13)/t3-,4?,5?/m0/s1
InChIKeyXBXGSPKSACGBHG-KLFYCJEISA-N
XLogP-0.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.60
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid?
The IUPAC name of (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid (CID 134353700) is (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid?
The canonical SMILES for (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid is O=C(O)[C@H]1C(Cl)NC1n1cncn1.
What is the InChIKey of (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid?
The InChIKey is XBXGSPKSACGBHG-KLFYCJEISA-N. The full InChI is InChI=1S/C6H7ClN4O2/c7-4-3(6(12)13)5(10-4)11-2-8-1-9-11/h1-5,10H,(H,12,13)/t3-,4?,5?/m0/s1.
What are the key properties of (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid?
(3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid has a molecular weight of 202.60 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-chloro-4-(1,2,4-triazol-1-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 134353700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).