5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile

C18H23N5 — CID 94946186

IUPAC5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
SMILESCc1ccc(CCc2c(C#N)nnn2CCN2CCCC2)cc1
InChIInChI=1S/C18H23N5/c1-15-4-6-16(7-5-15)8-9-18-17(14-19)20-21-23(18)13-12-22-10-2-3-11-22/h4-7H,2-3,8-13H2,1H3
InChIKeyIVVFIHAGTBPPRW-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.34
Rot. Bonds6

About 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile

5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile (PubChem CID 94946186) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
PubChem CID94946186
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
SMILESCc1ccc(CCc2c(C#N)nnn2CCN2CCCC2)cc1
InChIInChI=1S/C18H23N5/c1-15-4-6-16(7-5-15)8-9-18-17(14-19)20-21-23(18)13-12-22-10-2-3-11-22/h4-7H,2-3,8-13H2,1H3
InChIKeyIVVFIHAGTBPPRW-UHFFFAOYSA-N
XLogP2.34
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile (CID 94946186) is 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile is Cc1ccc(CCc2c(C#N)nnn2CCN2CCCC2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile?
The InChIKey is IVVFIHAGTBPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-15-4-6-16(7-5-15)8-9-18-17(14-19)20-21-23(18)13-12-22-10-2-3-11-22/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile?
5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94946186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).