1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine

C9H8N6S — CID 58976966

IUPAC1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C9H8N6S/c10-7-13-8(11)15(14-7)9-12-5-3-1-2-4-6(5)16-9/h1-4H,(H4,10,11,13,14)
InChIKeyUNELHUAXHMPWQZ-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.04
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976966) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
PubChem CID58976966
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C9H8N6S/c10-7-13-8(11)15(14-7)9-12-5-3-1-2-4-6(5)16-9/h1-4H,(H4,10,11,13,14)
InChIKeyUNELHUAXHMPWQZ-UHFFFAOYSA-N
XLogP1.04
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
CID 79872179
2-(1,3-benzothiazol-2-yl)-5-(3-fluorophenyl)-1,2,4-triazol-3-amine
CID 163322820
[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol
CID 58976496
1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976847
1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
2-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 45496469
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 65353442
14-amino-13-(1,3-benzothiazol-2-yl)-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
CID 11058239
CID 58036200
CID 58036200
5-amino-1-(1,3-benzothiazol-2-yl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
CID 102796709
5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796706
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 58976966) is 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is UNELHUAXHMPWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c10-7-13-8(11)15(14-7)9-12-5-3-1-2-4-6(5)16-9/h1-4H,(H4,10,11,13,14).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 232.27 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).