2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole

C13H14N6OS2 — CID 60560295

IUPAC2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nnnn2Cc2ccccc2)s1
InChIInChI=1S/C13H14N6OS2/c1-2-20-13-16-14-11(22-13)9-21-12-15-17-18-19(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyBGERFXOVAXIBIN-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.26
Rot. Bonds7

About 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole

2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole (PubChem CID 60560295) has the molecular formula C13H14N6OS2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
PubChem CID60560295
Molecular FormulaC13H14N6OS2
Molecular Weight334.43 g/mol
Exact Mass334.07
IUPAC Name2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nnnn2Cc2ccccc2)s1
InChIInChI=1S/C13H14N6OS2/c1-2-20-13-16-14-11(22-13)9-21-12-15-17-18-19(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyBGERFXOVAXIBIN-UHFFFAOYSA-N
XLogP2.26
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The IUPAC name of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole (CID 60560295) is 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole is CCOc1nnc(CSc2nnnn2Cc2ccccc2)s1.
What is the InChIKey of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
The InChIKey is BGERFXOVAXIBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS2/c1-2-20-13-16-14-11(22-13)9-21-12-15-17-18-19(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole?
2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole has a molecular weight of 334.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-5-ethoxy-1,3,4-thiadiazole is sourced from PubChem (CID 60560295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).