[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C19H17F2N5O2S2 — CID 16624372

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2nc3ccccc3n2C(F)F)nnc1-c1cccs1
InChIInChI=1S/C19H17F2N5O2S2/c1-2-25-17(14-8-5-9-29-14)23-24-19(25)30-11-16(27)28-10-15-22-12-6-3-4-7-13(12)26(15)18(20)21/h3-9,18H,2,10-11H2,1H3
InChIKeyROGRWARXFWTPGJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.61
Rot. Bonds8

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 16624372) has the molecular formula C19H17F2N5O2S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID16624372
Molecular FormulaC19H17F2N5O2S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2nc3ccccc3n2C(F)F)nnc1-c1cccs1
InChIInChI=1S/C19H17F2N5O2S2/c1-2-25-17(14-8-5-9-29-14)23-24-19(25)30-11-16(27)28-10-15-22-12-6-3-4-7-13(12)26(15)18(20)21/h3-9,18H,2,10-11H2,1H3
InChIKeyROGRWARXFWTPGJ-UHFFFAOYSA-N
XLogP4.61
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 75401664
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 38862892
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 32972869
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 16624713
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146817
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
1-(difluoromethyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24629610

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 16624372) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OCc2nc3ccccc3n2C(F)F)nnc1-c1cccs1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is ROGRWARXFWTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2S2/c1-2-25-17(14-8-5-9-29-14)23-24-19(25)30-11-16(27)28-10-15-22-12-6-3-4-7-13(12)26(15)18(20)21/h3-9,18H,2,10-11H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 449.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 16624372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).