1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone

C13H14N4O2 — CID 177135036

IUPAC1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone
SMILESCC(=O)n1nnc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C13H14N4O2/c1-9(18)17-12-5-4-10(8-11(12)14-15-17)13(19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHFSNCISFVMTUSN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.33
Rot. Bonds1

About 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone

1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone (PubChem CID 177135036) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone
PubChem CID177135036
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone
SMILESCC(=O)n1nnc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C13H14N4O2/c1-9(18)17-12-5-4-10(8-11(12)14-15-17)13(19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHFSNCISFVMTUSN-UHFFFAOYSA-N
XLogP1.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(1-methylbenzotriazol-5-yl)methanone
CID 96500738
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849984
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
CID 31463500
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 40723608

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone?
The IUPAC name of 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone (CID 177135036) is 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone is CC(=O)n1nnc2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone?
The InChIKey is HFSNCISFVMTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(18)17-12-5-4-10(8-11(12)14-15-17)13(19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone?
1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone has a molecular weight of 258.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethanone is sourced from PubChem (CID 177135036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).