5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole

C13H18N4 — CID 3728690

IUPAC5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole
SMILESCc1cc2nnn(CN3CCCC3)c2cc1C
InChIInChI=1S/C13H18N4/c1-10-7-12-13(8-11(10)2)17(15-14-12)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyCRCLPYHZCXJQKB-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.10
Rot. Bonds2

About 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole

5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole (PubChem CID 3728690) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole.

Molecular Properties

Compound Name5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole
PubChem CID3728690
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole
SMILESCc1cc2nnn(CN3CCCC3)c2cc1C
InChIInChI=1S/C13H18N4/c1-10-7-12-13(8-11(10)2)17(15-14-12)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyCRCLPYHZCXJQKB-UHFFFAOYSA-N
XLogP2.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole?
The IUPAC name of 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole (CID 3728690) is 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole.
What is the SMILES notation for 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole?
The canonical SMILES for 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole is Cc1cc2nnn(CN3CCCC3)c2cc1C.
What is the InChIKey of 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole?
The InChIKey is CRCLPYHZCXJQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-7-12-13(8-11(10)2)17(15-14-12)9-16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole?
5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole has a molecular weight of 230.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-(pyrrolidin-1-ylmethyl)benzotriazole is sourced from PubChem (CID 3728690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).