3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole

C13H15N3 — CID 61338115

IUPAC3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C13H15N3/c1-2-4-10(5-3-1)6-9-12-14-13(16-15-12)11-7-8-11/h1-5,11H,6-9H2,(H,14,15,16)
InChIKeyWBYICLPYMXZRTG-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.47
Rot. Bonds4

About 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole

3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 61338115) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID61338115
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C13H15N3/c1-2-4-10(5-3-1)6-9-12-14-13(16-15-12)11-7-8-11/h1-5,11H,6-9H2,(H,14,15,16)
InChIKeyWBYICLPYMXZRTG-UHFFFAOYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 61338115) is 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole is c1ccc(CCc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is WBYICLPYMXZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-4-10(5-3-1)6-9-12-14-13(16-15-12)11-7-8-11/h1-5,11H,6-9H2,(H,14,15,16).
What are the key properties of 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 213.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61338115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).