3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

C18H18N6OS — CID 2686015

IUPAC3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1ccc(-n2nnnc2SCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H18N6OS/c1-13-7-9-14(10-8-13)24-18(20-21-22-24)26-12-4-11-23-16-6-3-2-5-15(16)19-17(23)25/h2-3,5-10H,4,11-12H2,1H3,(H,19,25)
InChIKeyUBACAARNMVRFLZ-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.80
Rot. Bonds6

About 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 2686015) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID2686015
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1ccc(-n2nnnc2SCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C18H18N6OS/c1-13-7-9-14(10-8-13)24-18(20-21-22-24)26-12-4-11-23-16-6-3-2-5-15(16)19-17(23)25/h2-3,5-10H,4,11-12H2,1H3,(H,19,25)
InChIKeyUBACAARNMVRFLZ-UHFFFAOYSA-N
XLogP2.80
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 2686015) is 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is Cc1ccc(-n2nnnc2SCCCn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is UBACAARNMVRFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-13-7-9-14(10-8-13)24-18(20-21-22-24)26-12-4-11-23-16-6-3-2-5-15(16)19-17(23)25/h2-3,5-10H,4,11-12H2,1H3,(H,19,25).
What are the key properties of 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2686015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).