5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole

C14H10N6S2 — CID 836981

IUPAC5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole
SMILESc1ccc(-n2nnnc2SCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H10N6S2/c1-2-4-11(5-3-1)20-14(15-18-19-20)21-9-10-6-7-12-13(8-10)17-22-16-12/h1-8H,9H2
InChIKeyFHWRDQILGPCVRP-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.96
Rot. Bonds4

About 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole

5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole (PubChem CID 836981) has the molecular formula C14H10N6S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole
PubChem CID836981
Molecular FormulaC14H10N6S2
Molecular Weight326.41 g/mol
Exact Mass326.04
IUPAC Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole
SMILESc1ccc(-n2nnnc2SCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H10N6S2/c1-2-4-11(5-3-1)20-14(15-18-19-20)21-9-10-6-7-12-13(8-10)17-22-16-12/h1-8H,9H2
InChIKeyFHWRDQILGPCVRP-UHFFFAOYSA-N
XLogP2.96
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
CID 71343927
2-chloro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 62047182
5-[(3-phenoxyphenyl)methylsulfanyl]-1-phenyltetrazole
CID 2231014
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-phenyltetrazole
CID 51140263
4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 43519808
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372
5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole (CID 836981) is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole is c1ccc(-n2nnnc2SCc2ccc3nsnc3c2)cc1.
What is the InChIKey of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole?
The InChIKey is FHWRDQILGPCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6S2/c1-2-4-11(5-3-1)20-14(15-18-19-20)21-9-10-6-7-12-13(8-10)17-22-16-12/h1-8H,9H2.
What are the key properties of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole?
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole has a molecular weight of 326.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).