1-(Phenylmethyl)-1H-1,2,4-triazole

C9H9N3 — CID 22458

IUPAC1-benzyl-1,2,4-triazole
SMILESC1=CC=C(C=C1)CN2C=NC=N2
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
InChIKeyBNWQEHYYXTVKOF-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.90
Rot. Bonds2

About 1-(Phenylmethyl)-1H-1,2,4-triazole

1-(Phenylmethyl)-1H-1,2,4-triazole (PubChem CID 22458) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(Phenylmethyl)-1H-1,2,4-triazole
PubChem CID22458
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1-benzyl-1,2,4-triazole
SMILESC1=CC=C(C=C1)CN2C=NC=N2
InChIInChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
InChIKeyBNWQEHYYXTVKOF-UHFFFAOYSA-N
XLogP0.90
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity132

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-benzyl-1H-1,2,3,4-tetrazol-5-amine
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1-benzyl-3,5-dibromo-1H-1,2,4-triazole
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3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
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4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
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1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
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Nitro[1-benzyl(1,2,4-triazol-4-yl)]amine
CID 3674970
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
1-[(3R)-3-phenylpentyl]-1,2,4-triazole
CID 25170487
1-[(3R)-3-phenylheptyl]-1,2,4-triazole
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1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 1-(Phenylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 1-(Phenylmethyl)-1H-1,2,4-triazole (CID 22458) is 1-benzyl-1,2,4-triazole.
What is the SMILES notation for 1-(Phenylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 1-(Phenylmethyl)-1H-1,2,4-triazole is C1=CC=C(C=C1)CN2C=NC=N2.
What is the InChIKey of 1-(Phenylmethyl)-1H-1,2,4-triazole?
The InChIKey is BNWQEHYYXTVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2.
What are the key properties of 1-(Phenylmethyl)-1H-1,2,4-triazole?
1-(Phenylmethyl)-1H-1,2,4-triazole has a molecular weight of 159.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Phenylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 22458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).