5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole

C13H15N3 — CID 103164431

IUPAC5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CC3CCC3)n2)cc1
InChIInChI=1S/C13H15N3/c1-2-7-11(8-3-1)13-14-12(15-16-13)9-10-5-4-6-10/h1-3,7-8,10H,4-6,9H2,(H,14,15,16)
InChIKeyGUMOAVYKCPDDJV-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.81
Rot. Bonds3

About 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole

5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 103164431) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole
PubChem CID103164431
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CC3CCC3)n2)cc1
InChIInChI=1S/C13H15N3/c1-2-7-11(8-3-1)13-14-12(15-16-13)9-10-5-4-6-10/h1-3,7-8,10H,4-6,9H2,(H,14,15,16)
InChIKeyGUMOAVYKCPDDJV-UHFFFAOYSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclohexylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 61353981
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine
CID 62216718
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
1,3-dimethyl-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione
CID 50948711
3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
CID 50960134
4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364883
5-[(2S)-oxolan-2-yl]-3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,4-oxadiazole
CID 167887821
3-chloro-5-(cyclopentylmethyl)-1H-1,2,4-triazole
CID 130848106
5-(azetidin-3-ylmethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 84692012

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole (CID 103164431) is 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(CC3CCC3)n2)cc1.
What is the InChIKey of 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is GUMOAVYKCPDDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-7-11(8-3-1)13-14-12(15-16-13)9-10-5-4-6-10/h1-3,7-8,10H,4-6,9H2,(H,14,15,16).
What are the key properties of 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole?
5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 213.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 103164431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).