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

C17H18N6S — CID 146617109

IUPAC2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1C1=CCCN=C1
InChIInChI=1S/C17H18N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,19,20)
InChIKeyDOFIHYRBBAJJKY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.32
Rot. Bonds5

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

2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (PubChem CID 146617109) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
PubChem CID146617109
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
SMILESCCn1c(SCc2nc3ccccc3[nH]2)nnc1C1=CCCN=C1
InChIInChI=1S/C17H18N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,19,20)
InChIKeyDOFIHYRBBAJJKY-UHFFFAOYSA-N
XLogP3.32
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole (CID 146617109) is 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is CCn1c(SCc2nc3ccccc3[nH]2)nnc1C1=CCCN=C1.
What is the InChIKey of 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
The InChIKey is DOFIHYRBBAJJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-2-23-16(12-6-5-9-18-10-12)21-22-17(23)24-11-15-19-13-7-3-4-8-14(13)20-15/h3-4,6-8,10H,2,5,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole?
2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole has a molecular weight of 338.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydropyridin-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 146617109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).