4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol

C18H16N6OS — CID 136592012

IUPAC4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1
InChIInChI=1S/C18H16N6OS/c1-10-6-12(25)3-4-13(10)15-8-21-24-18(23-15)20-9-17-22-14-7-11(19)2-5-16(14)26-17/h2-8,25H,9,19H2,1H3,(H,20,23,24)
InChIKeyPEJQXUYCXYVHMD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.36
Rot. Bonds4

About 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol

4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol (PubChem CID 136592012) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol.

Molecular Properties

Compound Name4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
PubChem CID136592012
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1
InChIInChI=1S/C18H16N6OS/c1-10-6-12(25)3-4-13(10)15-8-21-24-18(23-15)20-9-17-22-14-7-11(19)2-5-16(14)26-17/h2-8,25H,9,19H2,1H3,(H,20,23,24)
InChIKeyPEJQXUYCXYVHMD-UHFFFAOYSA-N
XLogP3.36
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol with MolForge

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Related Compounds

N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68566832
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776
N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
CID 45247421
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610188
N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
CID 44610039
2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 70679459
2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 68610299
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
CID 71584039
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
CID 54924105

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?
The IUPAC name of 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol (CID 136592012) is 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol.
What is the SMILES notation for 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?
The canonical SMILES for 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol is Cc1cc(O)ccc1-c1cnnc(NCc2nc3cc(N)ccc3s2)n1.
What is the InChIKey of 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?
The InChIKey is PEJQXUYCXYVHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-10-6-12(25)3-4-13(10)15-8-21-24-18(23-15)20-9-17-22-14-7-11(19)2-5-16(14)26-17/h2-8,25H,9,19H2,1H3,(H,20,23,24).
What are the key properties of 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol?
4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol has a molecular weight of 364.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol is sourced from PubChem (CID 136592012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).