2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

C16H16N6OS — CID 121190446

IUPAC2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C16H16N6OS/c23-16(11-3-4-13-14(7-11)19-24-18-13)21-6-5-12(8-21)22-9-15(17-20-22)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyBKLAXUVTJSWTFV-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.25
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121190446) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121190446
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C16H16N6OS/c23-16(11-3-4-13-14(7-11)19-24-18-13)21-6-5-12(8-21)22-9-15(17-20-22)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyBKLAXUVTJSWTFV-UHFFFAOYSA-N
XLogP2.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 119103974
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190591
N-[4-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124892607
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 121190542
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 121190511
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 121190560
(5-bromofuran-2-yl)-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 124761305
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(4-thiophen-2-yl-1,3-thiazol-2-yl)methanone
CID 121190680
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
4-[3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 121190686

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121190446) is 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BKLAXUVTJSWTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c23-16(11-3-4-13-14(7-11)19-24-18-13)21-6-5-12(8-21)22-9-15(17-20-22)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 340.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).