5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H30N4 — CID 162672543

IUPAC5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)n1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N4/c1-15(2)24-19(16-8-10-17(11-9-16)20(3,4)5)21-18(22-24)14-23-12-6-7-13-23/h8-11,15H,6-7,12-14H2,1-5H3
InChIKeyDBPRXWIAVHNOQR-UHFFFAOYSA-N
MW326.49 g/mol
LogP4.42
Rot. Bonds4

About 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162672543) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162672543
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)n1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N4/c1-15(2)24-19(16-8-10-17(11-9-16)20(3,4)5)21-18(22-24)14-23-12-6-7-13-23/h8-11,15H,6-7,12-14H2,1-5H3
InChIKeyDBPRXWIAVHNOQR-UHFFFAOYSA-N
XLogP4.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162672543) is 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is CC(C)n1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is DBPRXWIAVHNOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4/c1-15(2)24-19(16-8-10-17(11-9-16)20(3,4)5)21-18(22-24)14-23-12-6-7-13-23/h8-11,15H,6-7,12-14H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 326.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162672543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).