6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole

C12H17FN4 — CID 138534977

IUPAC6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole
SMILESCN1Nc2cc(F)ccc2N1CN1CCCC1
InChIInChI=1S/C12H17FN4/c1-15-14-11-8-10(13)4-5-12(11)17(15)9-16-6-2-3-7-16/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyDPJKBIHNJRCDEI-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.87
Rot. Bonds2

About 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole

6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole (PubChem CID 138534977) has the molecular formula C12H17FN4 and a molecular weight of 236.29 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole
PubChem CID138534977
Molecular FormulaC12H17FN4
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole
SMILESCN1Nc2cc(F)ccc2N1CN1CCCC1
InChIInChI=1S/C12H17FN4/c1-15-14-11-8-10(13)4-5-12(11)17(15)9-16-6-2-3-7-16/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyDPJKBIHNJRCDEI-UHFFFAOYSA-N
XLogP1.87
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole?
The IUPAC name of 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole (CID 138534977) is 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole.
What is the SMILES notation for 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole?
The canonical SMILES for 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole is CN1Nc2cc(F)ccc2N1CN1CCCC1.
What is the InChIKey of 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole?
The InChIKey is DPJKBIHNJRCDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4/c1-15-14-11-8-10(13)4-5-12(11)17(15)9-16-6-2-3-7-16/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole?
6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole has a molecular weight of 236.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-benzotriazole is sourced from PubChem (CID 138534977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).