4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine

C17H12N8OS — CID 23536709

IUPAC4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESc1coc(-c2cc(Nc3ncnc(Nc4ccc5ncsc5c4)n3)n[nH]2)c1
InChIInChI=1S/C17H12N8OS/c1-2-13(26-5-1)12-7-15(25-24-12)22-17-19-8-18-16(23-17)21-10-3-4-11-14(6-10)27-9-20-11/h1-9H,(H3,18,19,21,22,23,24,25)
InChIKeyXRTVWJPUDMMXEH-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.95
Rot. Bonds5

About 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine

4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 23536709) has the molecular formula C17H12N8OS and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID23536709
Molecular FormulaC17H12N8OS
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESc1coc(-c2cc(Nc3ncnc(Nc4ccc5ncsc5c4)n3)n[nH]2)c1
InChIInChI=1S/C17H12N8OS/c1-2-13(26-5-1)12-7-15(25-24-12)22-17-19-8-18-16(23-17)21-10-3-4-11-14(6-10)27-9-20-11/h1-9H,(H3,18,19,21,22,23,24,25)
InChIKeyXRTVWJPUDMMXEH-UHFFFAOYSA-N
XLogP3.95
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
CID 23536414
N-[[4-[[4-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]-N-methylformamide
CID 23536569
2-N-(1,3-benzothiazol-6-yl)-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107802028
6-(1,3-benzothiazol-6-ylamino)-4-(furan-2-ylmethylamino)-1H-1,3,5-triazin-2-one
CID 135433946
N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-pyridin-2-ylpyrazin-2-amine
CID 68526798
2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine
CID 141190047
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
4-N-(1,3-benzothiazol-6-yl)-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107801951
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039
4-N-(1,3-benzothiazol-6-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107801945
N-(6-chloropyrazin-2-yl)-1,3-benzothiazol-6-amine
CID 107268509
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 23536709) is 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine is c1coc(-c2cc(Nc3ncnc(Nc4ccc5ncsc5c4)n3)n[nH]2)c1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XRTVWJPUDMMXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8OS/c1-2-13(26-5-1)12-7-15(25-24-12)22-17-19-8-18-16(23-17)21-10-3-4-11-14(6-10)27-9-20-11/h1-9H,(H3,18,19,21,22,23,24,25).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 376.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).