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

C17H22N4 — CID 152658541

IUPAC5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C17H22N4/c1-20-17(15-8-6-14(7-9-15)13-4-5-13)18-16(19-20)12-21-10-2-3-11-21/h6-9,13H,2-5,10-12H2,1H3
InChIKeyZJBAFQRCPUGFRE-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.96
Rot. Bonds4

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

5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 152658541) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID152658541
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C17H22N4/c1-20-17(15-8-6-14(7-9-15)13-4-5-13)18-16(19-20)12-21-10-2-3-11-21/h6-9,13H,2-5,10-12H2,1H3
InChIKeyZJBAFQRCPUGFRE-UHFFFAOYSA-N
XLogP2.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 152658541) is 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(C2CC2)cc1.
What is the InChIKey of 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is ZJBAFQRCPUGFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-20-17(15-8-6-14(7-9-15)13-4-5-13)18-16(19-20)12-21-10-2-3-11-21/h6-9,13H,2-5,10-12H2,1H3.
What are the key properties of 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 282.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 152658541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).