1-benzyl-4-(pyrazol-1-ylmethyl)triazole

C13H13N5 — CID 102307082

IUPAC1-benzyl-4-(pyrazol-1-ylmethyl)triazole
SMILESc1ccc(Cn2cc(Cn3cccn3)nn2)cc1
InChIInChI=1S/C13H13N5/c1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17/h1-8,11H,9-10H2
InChIKeyOFJQRXSTPKKYIF-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.57
Rot. Bonds4

About 1-benzyl-4-(pyrazol-1-ylmethyl)triazole

1-benzyl-4-(pyrazol-1-ylmethyl)triazole (PubChem CID 102307082) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole
PubChem CID102307082
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole
SMILESc1ccc(Cn2cc(Cn3cccn3)nn2)cc1
InChIInChI=1S/C13H13N5/c1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17/h1-8,11H,9-10H2
InChIKeyOFJQRXSTPKKYIF-UHFFFAOYSA-N
XLogP1.57
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dibenzyltriazole
CID 56663361
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-pentyltriazole
CID 71590860
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
CID 118387790
1-benzyl-4-fluorotriazole
CID 102109152
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
N-[(1-benzyltriazol-4-yl)methyl]cyclopropanamine
CID 66193410
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
1-benzyl-4-(2-thiophen-2-ylethyl)triazole
CID 112718862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole?
The IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole (CID 102307082) is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole?
The canonical SMILES for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole is c1ccc(Cn2cc(Cn3cccn3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole?
The InChIKey is OFJQRXSTPKKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17/h1-8,11H,9-10H2.
What are the key properties of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole?
1-benzyl-4-(pyrazol-1-ylmethyl)triazole has a molecular weight of 239.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole is sourced from PubChem (CID 102307082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).