2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine

C13H16N6S — CID 63332779

IUPAC2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCc3nncn3C)c(N)cc2s1
InChIInChI=1S/C13H16N6S/c1-8-17-11-6-10(9(14)5-12(11)20-8)15-4-3-13-18-16-7-19(13)2/h5-7,15H,3-4,14H2,1-2H3
InChIKeyXOBWVFJNBUVCGI-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.97
Rot. Bonds4

About 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine (PubChem CID 63332779) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
PubChem CID63332779
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCc3nncn3C)c(N)cc2s1
InChIInChI=1S/C13H16N6S/c1-8-17-11-6-10(9(14)5-12(11)20-8)15-4-3-13-18-16-7-19(13)2/h5-7,15H,3-4,14H2,1-2H3
InChIKeyXOBWVFJNBUVCGI-UHFFFAOYSA-N
XLogP1.97
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
CID 106333917
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261
4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63356921
4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592710
4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592126
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 82989349
2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-2,5-diamine
CID 102768451
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967
4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-amine
CID 63330580
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine (CID 63332779) is 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCCc3nncn3C)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine?
The InChIKey is XOBWVFJNBUVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-8-17-11-6-10(9(14)5-12(11)20-8)15-4-3-13-18-16-7-19(13)2/h5-7,15H,3-4,14H2,1-2H3.
What are the key properties of 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine has a molecular weight of 288.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63332779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).