1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid

C12H14N4O2 — CID 3717787

IUPAC1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2CN1CCCC1
InChIInChI=1S/C12H14N4O2/c17-12(18)9-3-4-11-10(7-9)13-14-16(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyQZZDMDSKBZFQTM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.18
Rot. Bonds3

About 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid

1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid (PubChem CID 3717787) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
PubChem CID3717787
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2CN1CCCC1
InChIInChI=1S/C12H14N4O2/c17-12(18)9-3-4-11-10(7-9)13-14-16(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyQZZDMDSKBZFQTM-UHFFFAOYSA-N
XLogP1.18
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
CID 134239588
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
2-(2-pyrrolidin-1-ylethyl)benzotriazole-5-carboxylic acid
CID 83968734
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid (CID 3717787) is 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2CN1CCCC1.
What is the InChIKey of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid?
The InChIKey is QZZDMDSKBZFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(18)9-3-4-11-10(7-9)13-14-16(11)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid?
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 3717787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).