[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone

C13H13ClN4O — CID 20973772

IUPAC[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCC1
InChIInChI=1S/C13H13ClN4O/c14-10-4-3-5-11(8-10)18-9-12(15-16-18)13(19)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2
InChIKeyRNBXJSWZBJQFSQ-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.16
Rot. Bonds2

About [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20973772) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID20973772
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCC1
InChIInChI=1S/C13H13ClN4O/c14-10-4-3-5-11(8-10)18-9-12(15-16-18)13(19)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2
InChIKeyRNBXJSWZBJQFSQ-UHFFFAOYSA-N
XLogP2.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 20973772) is [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCC1.
What is the InChIKey of [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RNBXJSWZBJQFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-10-4-3-5-11(8-10)18-9-12(15-16-18)13(19)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2.
What are the key properties of [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 276.73 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20973772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).