4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

C10H12N4S — CID 62944621

IUPAC4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCCc2sc(-c3ncn[nH]3)nc21
InChIInChI=1S/C10H12N4S/c1-6-3-2-4-7-8(6)13-10(15-7)9-11-5-12-14-9/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyJAKZRQFZINJTAO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.37
Rot. Bonds1

About 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 62944621) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID62944621
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC1CCCc2sc(-c3ncn[nH]3)nc21
InChIInChI=1S/C10H12N4S/c1-6-3-2-4-7-8(6)13-10(15-7)9-11-5-12-14-9/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyJAKZRQFZINJTAO-UHFFFAOYSA-N
XLogP2.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 62944621) is 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole is CC1CCCc2sc(-c3ncn[nH]3)nc21.
What is the InChIKey of 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is JAKZRQFZINJTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-6-3-2-4-7-8(6)13-10(15-7)9-11-5-12-14-9/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 220.30 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 62944621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).