2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole

C25H26N34O4S3 — CID 159890892

IUPAC2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
SMILESc1ccc2n[nH]nc2c1.c1cnncn1.c1cnnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nnno1.c1nnns1.c1nnon1.c1nnsn1
InChIInChI=1S/C6H5N3.2C3H3N3.C2H3N3.2C2H2N2O.C2H2N2S.CH2N4.2CHN3O.2CHN3S/c1-2-4-6-5(3-1)7-9-8-6;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;2*1-3-2-5-4-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h1-4H,(H,7,8,9);2*1-3H;1-2H,(H,3,4,5);3*1-2H;1H,(H,2,3,4,5);4*1H
InChIKeyNUSTVXCZZDLSQA-UHFFFAOYSA-N
MW962.92 g/mol
LogP-0.82
Rot. Bonds

About 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole

2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole (PubChem CID 159890892) has the molecular formula C25H26N34O4S3 and a molecular weight of 962.92 g/mol. Its IUPAC name is 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Name2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
PubChem CID159890892
Molecular FormulaC25H26N34O4S3
Molecular Weight962.92 g/mol
Exact Mass962.20
IUPAC Name2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
SMILESc1ccc2n[nH]nc2c1.c1cnncn1.c1cnnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nnno1.c1nnns1.c1nnon1.c1nnsn1
InChIInChI=1S/C6H5N3.2C3H3N3.C2H3N3.2C2H2N2O.C2H2N2S.CH2N4.2CHN3O.2CHN3S/c1-2-4-6-5(3-1)7-9-8-6;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;2*1-3-2-5-4-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h1-4H,(H,7,8,9);2*1-3H;1-2H,(H,3,4,5);3*1-2H;1H,(H,2,3,4,5);4*1H
InChIKeyNUSTVXCZZDLSQA-UHFFFAOYSA-N
XLogP-0.82
TPSA499.52 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.92
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Analyze 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The IUPAC name of 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole (CID 159890892) is 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole.
What is the SMILES notation for 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The canonical SMILES for 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole is c1ccc2n[nH]nc2c1.c1cnncn1.c1cnnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nnno1.c1nnns1.c1nnon1.c1nnsn1.
What is the InChIKey of 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The InChIKey is NUSTVXCZZDLSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.2C3H3N3.C2H3N3.2C2H2N2O.C2H2N2S.CH2N4.2CHN3O.2CHN3S/c1-2-4-6-5(3-1)7-9-8-6;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;2*1-3-2-5-4-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h1-4H,(H,7,8,9);2*1-3H;1-2H,(H,3,4,5);3*1-2H;1H,(H,2,3,4,5);4*1H.
What are the key properties of 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole has a molecular weight of 962.92 g/mol, XLogP of -0.82, 0 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;2H-tetrazole;1,2,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 159890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).