N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine

C14H15N5OS — CID 126836098

IUPACN-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCc3nc(C4CCOC4)n[nH]3)nc2c1
InChIInChI=1S/C14H15N5OS/c1-2-4-11-10(3-1)16-14(21-11)15-7-12-17-13(19-18-12)9-5-6-20-8-9/h1-4,9H,5-8H2,(H,15,16)(H,17,18,19)
InChIKeyTWRUWMCGLBYFRY-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.53
Rot. Bonds4

About N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine

N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 126836098) has the molecular formula C14H15N5OS and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID126836098
Molecular FormulaC14H15N5OS
Molecular Weight301.37 g/mol
Exact Mass301.10
IUPAC NameN-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCc3nc(C4CCOC4)n[nH]3)nc2c1
InChIInChI=1S/C14H15N5OS/c1-2-4-11-10(3-1)16-14(21-11)15-7-12-17-13(19-18-12)9-5-6-20-8-9/h1-4,9H,5-8H2,(H,15,16)(H,17,18,19)
InChIKeyTWRUWMCGLBYFRY-UHFFFAOYSA-N
XLogP2.53
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

3-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-2H-indazole
CID 74239172
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
2-methyl-1-[2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl]indole
CID 74230614
8-methyl-N-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]quinolin-2-amine
CID 167819103
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
N-[(3-aminocyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 66005217
4-(3-fluorophenyl)-3-methyl-N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 126834385
N-[(3R,4S)-3-methoxyoxan-4-yl]-1,3-benzothiazol-2-amine
CID 131926651
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine (CID 126836098) is N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine is c1ccc2sc(NCc3nc(C4CCOC4)n[nH]3)nc2c1.
What is the InChIKey of N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is TWRUWMCGLBYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-2-4-11-10(3-1)16-14(21-11)15-7-12-17-13(19-18-12)9-5-6-20-8-9/h1-4,9H,5-8H2,(H,15,16)(H,17,18,19).
What are the key properties of N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine?
N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 301.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126836098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).