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

C11H10N6 — CID 50960134

IUPAC3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(Cn3cnnc3)n2)cc1
InChIInChI=1S/C11H10N6/c1-2-4-9(5-3-1)11-14-10(15-16-11)6-17-7-12-13-8-17/h1-5,7-8H,6H2,(H,14,15,16)
InChIKeyNAWVREJBBFLMRW-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.11
Rot. Bonds3

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

3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole (PubChem CID 50960134) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
PubChem CID50960134
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(Cn3cnnc3)n2)cc1
InChIInChI=1S/C11H10N6/c1-2-4-9(5-3-1)11-14-10(15-16-11)6-17-7-12-13-8-17/h1-5,7-8H,6H2,(H,14,15,16)
InChIKeyNAWVREJBBFLMRW-UHFFFAOYSA-N
XLogP1.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
5-(cyclobutylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 103164431
(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95138225
5-(cyclohexylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 61353981
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61352792
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole
CID 46990735
4-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-phenyl-1,2,4-triazol-3-one
CID 155806932
4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 2766531
5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 46398110

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole (CID 50960134) is 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(Cn3cnnc3)n2)cc1.
What is the InChIKey of 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is NAWVREJBBFLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c1-2-4-9(5-3-1)11-14-10(15-16-11)6-17-7-12-13-8-17/h1-5,7-8H,6H2,(H,14,15,16).
What are the key properties of 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole?
3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 226.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50960134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).