5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole

C13H16N4 — CID 115036803

IUPAC5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole
SMILESCc1cccc(-c2cnnn2C2CCNC2)c1
InChIInChI=1S/C13H16N4/c1-10-3-2-4-11(7-10)13-9-15-16-17(13)12-5-6-14-8-12/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyCGAZNYIAFZHZQZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.79
Rot. Bonds2

About 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole

5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole (PubChem CID 115036803) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole
PubChem CID115036803
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole
SMILESCc1cccc(-c2cnnn2C2CCNC2)c1
InChIInChI=1S/C13H16N4/c1-10-3-2-4-11(7-10)13-9-15-16-17(13)12-5-6-14-8-12/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyCGAZNYIAFZHZQZ-UHFFFAOYSA-N
XLogP1.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole?
The IUPAC name of 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole (CID 115036803) is 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole.
What is the SMILES notation for 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole?
The canonical SMILES for 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole is Cc1cccc(-c2cnnn2C2CCNC2)c1.
What is the InChIKey of 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole?
The InChIKey is CGAZNYIAFZHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-3-2-4-11(7-10)13-9-15-16-17(13)12-5-6-14-8-12/h2-4,7,9,12,14H,5-6,8H2,1H3.
What are the key properties of 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole?
5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole has a molecular weight of 228.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1-pyrrolidin-3-yltriazole is sourced from PubChem (CID 115036803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).