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

C12H13N5S — CID 62117010

IUPAC5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc2sc(NCc3nncn3C)nc2c1
InChIInChI=1S/C12H13N5S/c1-8-3-4-10-9(5-8)15-12(18-10)13-6-11-16-14-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyNNXWOAIKANETIV-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.35
Rot. Bonds3

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

5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 62117010) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID62117010
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc2sc(NCc3nncn3C)nc2c1
InChIInChI=1S/C12H13N5S/c1-8-3-4-10-9(5-8)15-12(18-10)13-6-11-16-14-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyNNXWOAIKANETIV-UHFFFAOYSA-N
XLogP2.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79525794
4,5-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-amine
CID 65169645
5-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114128323
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382534
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1,3-benzothiazol-2-amine
CID 63898413
2-[2-[(5-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]acetamide
CID 106240152
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 62117756
3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 104937867
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 79142596

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine (CID 62117010) is 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc2sc(NCc3nncn3C)nc2c1.
What is the InChIKey of 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is NNXWOAIKANETIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-3-4-10-9(5-8)15-12(18-10)13-6-11-16-14-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine?
5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 259.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 62117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).