2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H14N4O2 — CID 62371858

IUPAC2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC(CO)C1
InChIInChI=1S/C12H14N4O2/c17-7-8-3-4-16(6-8)12(18)9-1-2-10-11(5-9)14-15-13-10/h1-2,5,8,17H,3-4,6-7H2,(H,13,14,15)
InChIKeyDGTURBXSIXTKKK-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.41
Rot. Bonds2

About 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 62371858) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID62371858
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC(CO)C1
InChIInChI=1S/C12H14N4O2/c17-7-8-3-4-16(6-8)12(18)9-1-2-10-11(5-9)14-15-13-10/h1-2,5,8,17H,3-4,6-7H2,(H,13,14,15)
InChIKeyDGTURBXSIXTKKK-UHFFFAOYSA-N
XLogP0.41
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94821961
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 124940852
[3-(fluoromethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 163348189
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 62371858) is 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CCC(CO)C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DGTURBXSIXTKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-7-8-3-4-16(6-8)12(18)9-1-2-10-11(5-9)14-15-13-10/h1-2,5,8,17H,3-4,6-7H2,(H,13,14,15).
What are the key properties of 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 246.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62371858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).