3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one

C15H17N5OS — CID 18194733

IUPAC3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESC=CCn1cnnc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H17N5OS/c1-2-8-19-11-16-18-15(19)22-10-5-9-20-13-7-4-3-6-12(13)17-14(20)21/h2-4,6-7,11H,1,5,8-10H2,(H,17,21)
InChIKeyHIXTXMWBRQLMGM-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.29
Rot. Bonds7

About 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 18194733) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID18194733
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESC=CCn1cnnc1SCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H17N5OS/c1-2-8-19-11-16-18-15(19)22-10-5-9-20-13-7-4-3-6-12(13)17-14(20)21/h2-4,6-7,11H,1,5,8-10H2,(H,17,21)
InChIKeyHIXTXMWBRQLMGM-UHFFFAOYSA-N
XLogP2.29
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one (CID 18194733) is 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one is C=CCn1cnnc1SCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is HIXTXMWBRQLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-2-8-19-11-16-18-15(19)22-10-5-9-20-13-7-4-3-6-12(13)17-14(20)21/h2-4,6-7,11H,1,5,8-10H2,(H,17,21).
What are the key properties of 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 315.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 18194733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).