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

C14H22N4 — CID 90017359

IUPAC1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)n(CC2CC2)n1
InChIInChI=1S/C14H22N4/c1-11(2)9-13-15-14(17-7-3-4-8-17)18(16-13)10-12-5-6-12/h9,12H,3-8,10H2,1-2H3
InChIKeyATHKGOLSABBCCJ-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.71
Rot. Bonds4

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

1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 90017359) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID90017359
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)n(CC2CC2)n1
InChIInChI=1S/C14H22N4/c1-11(2)9-13-15-14(17-7-3-4-8-17)18(16-13)10-12-5-6-12/h9,12H,3-8,10H2,1-2H3
InChIKeyATHKGOLSABBCCJ-UHFFFAOYSA-N
XLogP2.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole (CID 90017359) is 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole is CC(C)=Cc1nc(N2CCCC2)n(CC2CC2)n1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is ATHKGOLSABBCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-11(2)9-13-15-14(17-7-3-4-8-17)18(16-13)10-12-5-6-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 246.36 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 1-(cyclopropylmethyl)-3-(2-methylprop-1-enyl)-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 90017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).