4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole

C12H22N4 — CID 90326084

IUPAC4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)N2CCCC2)n1C
InChIInChI=1S/C12H22N4/c1-9(2)11-13-14-12(15(11)4)10(3)16-7-5-6-8-16/h9-10H,5-8H2,1-4H3
InChIKeyUNQZSYJXAJVOLX-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.10
Rot. Bonds3

About 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole

4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole (PubChem CID 90326084) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole
PubChem CID90326084
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)N2CCCC2)n1C
InChIInChI=1S/C12H22N4/c1-9(2)11-13-14-12(15(11)4)10(3)16-7-5-6-8-16/h9-10H,5-8H2,1-4H3
InChIKeyUNQZSYJXAJVOLX-UHFFFAOYSA-N
XLogP2.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole (CID 90326084) is 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole is CC(C)c1nnc(C(C)N2CCCC2)n1C.
What is the InChIKey of 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole?
The InChIKey is UNQZSYJXAJVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-9(2)11-13-14-12(15(11)4)10(3)16-7-5-6-8-16/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole?
4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole has a molecular weight of 222.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yl-5-(1-pyrrolidin-1-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 90326084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).