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

C19H19N5OS — CID 665365

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H19N5OS/c1-3-24-18(13-8-4-7-11-16(13)25-2)22-23-19(24)26-12-17-20-14-9-5-6-10-15(14)21-17/h4-11H,3,12H2,1-2H3,(H,20,21)
InChIKeyFQIZQPFHDUAPAR-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.14
Rot. Bonds6

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

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 665365) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID665365
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H19N5OS/c1-3-24-18(13-8-4-7-11-16(13)25-2)22-23-19(24)26-12-17-20-14-9-5-6-10-15(14)21-17/h4-11H,3,12H2,1-2H3,(H,20,21)
InChIKeyFQIZQPFHDUAPAR-UHFFFAOYSA-N
XLogP4.14
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 665365) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is FQIZQPFHDUAPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-3-24-18(13-8-4-7-11-16(13)25-2)22-23-19(24)26-12-17-20-14-9-5-6-10-15(14)21-17/h4-11H,3,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 365.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 665365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).