1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile

C12H13N5 — CID 134239588

IUPAC1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nnn2CN1CCCC1
InChIInChI=1S/C12H13N5/c13-8-10-3-4-12-11(7-10)14-15-17(12)9-16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2
InChIKeyQXJDMJWVUUSHNL-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.36
Rot. Bonds2

About 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile

1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile (PubChem CID 134239588) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile.

Molecular Properties

Compound Name1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
PubChem CID134239588
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nnn2CN1CCCC1
InChIInChI=1S/C12H13N5/c13-8-10-3-4-12-11(7-10)14-15-17(12)9-16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2
InChIKeyQXJDMJWVUUSHNL-UHFFFAOYSA-N
XLogP1.36
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-acetylbenzotriazole-5-carbonitrile
CID 134298701
3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
CID 131420579
3-prop-2-enylbenzotriazole-5-carbonitrile
CID 134298460
2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile
CID 117099581
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile?
The IUPAC name of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile (CID 134239588) is 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile.
What is the SMILES notation for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile?
The canonical SMILES for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile is N#Cc1ccc2c(c1)nnn2CN1CCCC1.
What is the InChIKey of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile?
The InChIKey is QXJDMJWVUUSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c13-8-10-3-4-12-11(7-10)14-15-17(12)9-16-5-1-2-6-16/h3-4,7H,1-2,5-6,9H2.
What are the key properties of 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile?
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile is sourced from PubChem (CID 134239588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).