1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide

C16H16BrN7 — CID 14990850

IUPAC1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide
SMILESCn1nnc2ccc(C(c3ccccc3)n3c[n+](N)cn3)cc21.[Br-]
InChIInChI=1S/C16H16N7.BrH/c1-21-15-9-13(7-8-14(15)19-20-21)16(12-5-3-2-4-6-12)23-11-22(17)10-18-23;/h2-11,16H,17H2,1H3;1H/q+1;/p-1
InChIKeyLLAPQDQZQVVIKK-UHFFFAOYSA-M
MW386.26 g/mol
LogP-2.19
Rot. Bonds3

About 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide

1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide (PubChem CID 14990850) has the molecular formula C16H16BrN7 and a molecular weight of 386.26 g/mol. Its IUPAC name is 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide.

Molecular Properties

Compound Name1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide
PubChem CID14990850
Molecular FormulaC16H16BrN7
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide
SMILESCn1nnc2ccc(C(c3ccccc3)n3c[n+](N)cn3)cc21.[Br-]
InChIInChI=1S/C16H16N7.BrH/c1-21-15-9-13(7-8-14(15)19-20-21)16(12-5-3-2-4-6-12)23-11-22(17)10-18-23;/h2-11,16H,17H2,1H3;1H/q+1;/p-1
InChIKeyLLAPQDQZQVVIKK-UHFFFAOYSA-M
XLogP-2.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide?
The IUPAC name of 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide (CID 14990850) is 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide.
What is the SMILES notation for 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide?
The canonical SMILES for 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide is Cn1nnc2ccc(C(c3ccccc3)n3c[n+](N)cn3)cc21.[Br-].
What is the InChIKey of 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide?
The InChIKey is LLAPQDQZQVVIKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N7.BrH/c1-21-15-9-13(7-8-14(15)19-20-21)16(12-5-3-2-4-6-12)23-11-22(17)10-18-23;/h2-11,16H,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide?
1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide has a molecular weight of 386.26 g/mol, XLogP of -2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylbenzotriazol-5-yl)-phenylmethyl]-1,2,4-triazol-4-ium-4-amine bromide is sourced from PubChem (CID 14990850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).