3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine

C19H23N5 — CID 53192701

IUPAC3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine
SMILESc1ccc(Cn2cnnc2C2CCCN(Cc3ccc[nH]3)C2)cc1
InChIInChI=1S/C19H23N5/c1-2-6-16(7-3-1)12-24-15-21-22-19(24)17-8-5-11-23(13-17)14-18-9-4-10-20-18/h1-4,6-7,9-10,15,17,20H,5,8,11-14H2
InChIKeyKLKVUYQUICYVRL-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.03
Rot. Bonds5

About 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine

3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine (PubChem CID 53192701) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine.

Molecular Properties

Compound Name3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine
PubChem CID53192701
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine
SMILESc1ccc(Cn2cnnc2C2CCCN(Cc3ccc[nH]3)C2)cc1
InChIInChI=1S/C19H23N5/c1-2-6-16(7-3-1)12-24-15-21-22-19(24)17-8-5-11-23(13-17)14-18-9-4-10-20-18/h1-4,6-7,9-10,15,17,20H,5,8,11-14H2
InChIKeyKLKVUYQUICYVRL-UHFFFAOYSA-N
XLogP3.03
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Forasartan
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Imidazole 81
CID 23647350
3-{3-[4-(2-Phenyl-propyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10574570
3-[3-(4-Benzyl-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
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3-[3-(4-Phenethyl-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
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3-[3-(4-Pyridin-3-ylmethyl-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
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1-(2-Phenyl-3H-imidazol-4-ylmethyl)-4-pyridin-2-yl-piperazine
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2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
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US9018217, 8-Methyl-2-[2-(1-methyl-4-phenyl-1H-Imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine?
The IUPAC name of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine (CID 53192701) is 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine.
What is the SMILES notation for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine?
The canonical SMILES for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine is c1ccc(Cn2cnnc2C2CCCN(Cc3ccc[nH]3)C2)cc1.
What is the InChIKey of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine?
The InChIKey is KLKVUYQUICYVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-2-6-16(7-3-1)12-24-15-21-22-19(24)17-8-5-11-23(13-17)14-18-9-4-10-20-18/h1-4,6-7,9-10,15,17,20H,5,8,11-14H2.
What are the key properties of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine?
3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine has a molecular weight of 321.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(1H-pyrrol-2-ylmethyl)piperidine is sourced from PubChem (CID 53192701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).