2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C18H17N5OS — CID 1264486

IUPAC2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N5OS/c1-23-17(11-24-13-7-3-2-4-8-13)21-22-18(23)25-12-16-19-14-9-5-6-10-15(14)20-16/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyRCHCIWPGEBKJNV-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.56
Rot. Bonds6

About 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 1264486) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID1264486
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N5OS/c1-23-17(11-24-13-7-3-2-4-8-13)21-22-18(23)25-12-16-19-14-9-5-6-10-15(14)20-16/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyRCHCIWPGEBKJNV-UHFFFAOYSA-N
XLogP3.56
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 1264486) is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is Cn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is RCHCIWPGEBKJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-23-17(11-24-13-7-3-2-4-8-13)21-22-18(23)25-12-16-19-14-9-5-6-10-15(14)20-16/h2-10H,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 351.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 1264486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).