N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine

C13H12N4S — CID 103204399

IUPACN-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
SMILESCc1ccsc1CNc1nnc2ccccc2n1
InChIInChI=1S/C13H12N4S/c1-9-6-7-18-12(9)8-14-13-15-10-4-2-3-5-11(10)16-17-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyGSGIEVAXTPBALA-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.01
Rot. Bonds3

About N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine

N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine (PubChem CID 103204399) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
PubChem CID103204399
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
SMILESCc1ccsc1CNc1nnc2ccccc2n1
InChIInChI=1S/C13H12N4S/c1-9-6-7-18-12(9)8-14-13-15-10-4-2-3-5-11(10)16-17-13/h2-7H,8H2,1H3,(H,14,15,17)
InChIKeyGSGIEVAXTPBALA-UHFFFAOYSA-N
XLogP3.01
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[(3-methylthiophen-2-yl)methyl]quinoxalin-2-amine
CID 34013980
3-N-[(3-methylthiophen-2-yl)methyl]quinoxaline-2,3-diamine
CID 102984697
2-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]quinazoline-2,4-diamine
CID 80839993
1-ethyl-N-[(3-methylthiophen-2-yl)methyl]benzimidazol-2-amine
CID 7342846
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
N-[(5-ethylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 106013235
2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
CID 103204536
5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 79003136
5-fluoro-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 115750019
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 114184263
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine (CID 103204399) is N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine is Cc1ccsc1CNc1nnc2ccccc2n1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is GSGIEVAXTPBALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-6-7-18-12(9)8-14-13-15-10-4-2-3-5-11(10)16-17-13/h2-7H,8H2,1H3,(H,14,15,17).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine?
N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 256.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).