3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole

C13H22N4 — CID 90017609

IUPAC3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCCCn1nc(C=C(C)C)nc1N1CCCC1
InChIInChI=1S/C13H22N4/c1-4-7-17-13(16-8-5-6-9-16)14-12(15-17)10-11(2)3/h10H,4-9H2,1-3H3
InChIKeyWZNOQMCUPMFUDU-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.71
Rot. Bonds4

About 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole

3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 90017609) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID90017609
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCCCn1nc(C=C(C)C)nc1N1CCCC1
InChIInChI=1S/C13H22N4/c1-4-7-17-13(16-8-5-6-9-16)14-12(15-17)10-11(2)3/h10H,4-9H2,1-3H3
InChIKeyWZNOQMCUPMFUDU-UHFFFAOYSA-N
XLogP2.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole (CID 90017609) is 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole is CCCn1nc(C=C(C)C)nc1N1CCCC1.
What is the InChIKey of 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is WZNOQMCUPMFUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-4-7-17-13(16-8-5-6-9-16)14-12(15-17)10-11(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole?
3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 234.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-1-enyl)-1-propyl-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 90017609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).