1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole

C14H12N8S — CID 135230197

IUPAC1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole
SMILESCn1nnnc1-n1c(SCc2ccncn2)nc2ccccc21
InChIInChI=1S/C14H12N8S/c1-21-13(18-19-20-21)22-12-5-3-2-4-11(12)17-14(22)23-8-10-6-7-15-9-16-10/h2-7,9H,8H2,1H3
InChIKeyDEPMNCYFASMBKE-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.63
Rot. Bonds4

About 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole

1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole (PubChem CID 135230197) has the molecular formula C14H12N8S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole.

Molecular Properties

Compound Name1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole
PubChem CID135230197
Molecular FormulaC14H12N8S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole
SMILESCn1nnnc1-n1c(SCc2ccncn2)nc2ccccc21
InChIInChI=1S/C14H12N8S/c1-21-13(18-19-20-21)22-12-5-3-2-4-11(12)17-14(22)23-8-10-6-7-15-9-16-10/h2-7,9H,8H2,1H3
InChIKeyDEPMNCYFASMBKE-UHFFFAOYSA-N
XLogP1.63
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole?
The IUPAC name of 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole (CID 135230197) is 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole.
What is the SMILES notation for 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole?
The canonical SMILES for 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole is Cn1nnnc1-n1c(SCc2ccncn2)nc2ccccc21.
What is the InChIKey of 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole?
The InChIKey is DEPMNCYFASMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N8S/c1-21-13(18-19-20-21)22-12-5-3-2-4-11(12)17-14(22)23-8-10-6-7-15-9-16-10/h2-7,9H,8H2,1H3.
What are the key properties of 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole?
1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole has a molecular weight of 324.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole is sourced from PubChem (CID 135230197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).