6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole

C13H16N6OS — CID 99826302

IUPAC6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole
SMILESCCOc1ccc2nc(S[C@@H](C)c3nnnn3C)[nH]c2c1
InChIInChI=1S/C13H16N6OS/c1-4-20-9-5-6-10-11(7-9)15-13(14-10)21-8(2)12-16-17-18-19(12)3/h5-8H,4H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyIVNYRRJFHFXEDC-QMMMGPOBSA-N
MW304.38 g/mol
LogP2.34
Rot. Bonds5

About 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole

6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole (PubChem CID 99826302) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole
PubChem CID99826302
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole
SMILESCCOc1ccc2nc(S[C@@H](C)c3nnnn3C)[nH]c2c1
InChIInChI=1S/C13H16N6OS/c1-4-20-9-5-6-10-11(7-9)15-13(14-10)21-8(2)12-16-17-18-19(12)3/h5-8H,4H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyIVNYRRJFHFXEDC-QMMMGPOBSA-N
XLogP2.34
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole (CID 99826302) is 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole is CCOc1ccc2nc(S[C@@H](C)c3nnnn3C)[nH]c2c1.
What is the InChIKey of 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole?
The InChIKey is IVNYRRJFHFXEDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-4-20-9-5-6-10-11(7-9)15-13(14-10)21-8(2)12-16-17-18-19(12)3/h5-8H,4H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole?
6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole has a molecular weight of 304.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 99826302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).