1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine

C22H16N6S — CID 58976847

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)Cc2ccccc2-3)nn1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N6S/c23-20-26-21(27-28(20)22-25-18-7-3-4-8-19(18)29-22)24-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H3,23,24,26,27)
InChIKeyJYZXYULDOXGJHM-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.77
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976847) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
PubChem CID58976847
Molecular FormulaC22H16N6S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)Cc2ccccc2-3)nn1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N6S/c23-20-26-21(27-28(20)22-25-18-7-3-4-8-19(18)29-22)24-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H3,23,24,26,27)
InChIKeyJYZXYULDOXGJHM-UHFFFAOYSA-N
XLogP4.77
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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)-1,2,4-triazole-3,5-diamine
CID 58976966
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975985
5-N-(9H-fluoren-2-yl)pyridine-3,5-diamine
CID 104532159
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
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
2-N-(9H-fluoren-2-yl)-1-N-phenylbenzene-1,2-diamine
CID 139983188
3-N-[(7R)-7-(cyclopentylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 44609130
1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976198
4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
CID 58976853
3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67202616

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine (CID 58976847) is 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)Cc2ccccc2-3)nn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is JYZXYULDOXGJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S/c23-20-26-21(27-28(20)22-25-18-7-3-4-8-19(18)29-22)24-15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H3,23,24,26,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 396.48 g/mol, XLogP of 4.77, 3 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)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).