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

C18H26N4 — CID 162644273

IUPAC5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-9-7-8-14(12-15)17-19-16(20-21(17)4)13-22-10-5-6-11-22/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyFSJMSQOSUBAJKA-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.38
Rot. Bonds3

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

5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162644273) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162644273
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H26N4/c1-18(2,3)15-9-7-8-14(12-15)17-19-16(20-21(17)4)13-22-10-5-6-11-22/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyFSJMSQOSUBAJKA-UHFFFAOYSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162644273) is 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is FSJMSQOSUBAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-18(2,3)15-9-7-8-14(12-15)17-19-16(20-21(17)4)13-22-10-5-6-11-22/h7-9,12H,5-6,10-11,13H2,1-4H3.
What are the key properties of 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 298.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162644273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).