2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

C19H15N7OS — CID 662253

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1
InChIInChI=1S/C19H15N7OS/c1-2-6-15-14(5-1)22-17(23-15)12-28-19-25-24-18(16-10-20-7-8-21-16)26(19)11-13-4-3-9-27-13/h1-10H,11-12H2,(H,22,23)
InChIKeyUTAFVZLZZYEYDA-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.55
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole

2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 662253) has the molecular formula C19H15N7OS and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID662253
Molecular FormulaC19H15N7OS
Molecular Weight389.44 g/mol
Exact Mass389.11
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESc1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1
InChIInChI=1S/C19H15N7OS/c1-2-6-15-14(5-1)22-17(23-15)12-28-19-25-24-18(16-10-20-7-8-21-16)26(19)11-13-4-3-9-27-13/h1-10H,11-12H2,(H,22,23)
InChIKeyUTAFVZLZZYEYDA-UHFFFAOYSA-N
XLogP3.55
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 662253) is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is UTAFVZLZZYEYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7OS/c1-2-6-15-14(5-1)22-17(23-15)12-28-19-25-24-18(16-10-20-7-8-21-16)26(19)11-13-4-3-9-27-13/h1-10H,11-12H2,(H,22,23).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 389.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 662253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).