1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole

C19H13N3S — CID 3767587

IUPAC1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole
SMILESc1ccc2c(c1)ccc1c(Cn3nnc4ccccc43)csc12
InChIInChI=1S/C19H13N3S/c1-2-6-15-13(5-1)9-10-16-14(12-23-19(15)16)11-22-18-8-4-3-7-17(18)20-21-22/h1-10,12H,11H2
InChIKeyUFZRYOHJLCIXMI-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.85
Rot. Bonds2

About 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole

1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole (PubChem CID 3767587) has the molecular formula C19H13N3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole
PubChem CID3767587
Molecular FormulaC19H13N3S
Molecular Weight315.40 g/mol
Exact Mass315.08
IUPAC Name1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole
SMILESc1ccc2c(c1)ccc1c(Cn3nnc4ccccc43)csc12
InChIInChI=1S/C19H13N3S/c1-2-6-15-13(5-1)9-10-16-14(12-23-19(15)16)11-22-18-8-4-3-7-17(18)20-21-22/h1-10,12H,11H2
InChIKeyUFZRYOHJLCIXMI-UHFFFAOYSA-N
XLogP4.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzotriazol-1-ylmethyl)-1,3-thiazol-2-amine
CID 3464456
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-[(3-methyl-2-phenylphenyl)methyl]benzotriazole
CID 134125631
N-(benzotriazol-1-ylmethyl)-N-ethylnaphthalen-1-amine
CID 3523025
2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
CID 3715248
1-(3-phenanthren-9-ylprop-2-enyl)benzotriazole
CID 4594407
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078

Frequently Asked Questions

What is the IUPAC name of 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole?
The IUPAC name of 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole (CID 3767587) is 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole.
What is the SMILES notation for 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole?
The canonical SMILES for 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole is c1ccc2c(c1)ccc1c(Cn3nnc4ccccc43)csc12.
What is the InChIKey of 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole?
The InChIKey is UFZRYOHJLCIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S/c1-2-6-15-13(5-1)9-10-16-14(12-23-19(15)16)11-22-18-8-4-3-7-17(18)20-21-22/h1-10,12H,11H2.
What are the key properties of 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole?
1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole has a molecular weight of 315.40 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzo[g][1]benzothiol-3-ylmethyl)benzotriazole is sourced from PubChem (CID 3767587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).