2H-benzotriazole;naphthalen-1-amine;thiadiazole

C18H16N6S — CID 68803240

IUPAC2H-benzotriazole;naphthalen-1-amine;thiadiazole
SMILESNc1cccc2ccccc12.c1ccc2n[nH]nc2c1.c1csnn1
InChIInChI=1S/C10H9N.C6H5N3.C2H2N2S/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-6-5(3-1)7-9-8-6;1-2-5-4-3-1/h1-7H,11H2;1-4H,(H,7,8,9);1-2H
InChIKeyXADIVUJDJNNBMF-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.92
Rot. Bonds

About 2H-benzotriazole;naphthalen-1-amine;thiadiazole

2H-benzotriazole;naphthalen-1-amine;thiadiazole (PubChem CID 68803240) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2H-benzotriazole;naphthalen-1-amine;thiadiazole.

Molecular Properties

Compound Name2H-benzotriazole;naphthalen-1-amine;thiadiazole
PubChem CID68803240
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name2H-benzotriazole;naphthalen-1-amine;thiadiazole
SMILESNc1cccc2ccccc12.c1ccc2n[nH]nc2c1.c1csnn1
InChIInChI=1S/C10H9N.C6H5N3.C2H2N2S/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-6-5(3-1)7-9-8-6;1-2-5-4-3-1/h1-7H,11H2;1-4H,(H,7,8,9);1-2H
InChIKeyXADIVUJDJNNBMF-UHFFFAOYSA-N
XLogP3.92
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;naphthalen-1-amine;thiadiazole?
The IUPAC name of 2H-benzotriazole;naphthalen-1-amine;thiadiazole (CID 68803240) is 2H-benzotriazole;naphthalen-1-amine;thiadiazole.
What is the SMILES notation for 2H-benzotriazole;naphthalen-1-amine;thiadiazole?
The canonical SMILES for 2H-benzotriazole;naphthalen-1-amine;thiadiazole is Nc1cccc2ccccc12.c1ccc2n[nH]nc2c1.c1csnn1.
What is the InChIKey of 2H-benzotriazole;naphthalen-1-amine;thiadiazole?
The InChIKey is XADIVUJDJNNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C6H5N3.C2H2N2S/c11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-6-5(3-1)7-9-8-6;1-2-5-4-3-1/h1-7H,11H2;1-4H,(H,7,8,9);1-2H.
What are the key properties of 2H-benzotriazole;naphthalen-1-amine;thiadiazole?
2H-benzotriazole;naphthalen-1-amine;thiadiazole has a molecular weight of 348.44 g/mol, XLogP of 3.92, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;naphthalen-1-amine;thiadiazole is sourced from PubChem (CID 68803240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).