(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H17ClN4O2S — CID 7836813

IUPAC(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-2-25-19(16-6-8-17(21)9-7-16)23-24-20(25)28-13-18(26)27-12-15-5-3-4-14(10-15)11-22/h3-10H,2,12-13H2,1H3
InChIKeyLBHZWZRANNEJBU-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.33
Rot. Bonds7

About (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7836813) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7836813
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-2-25-19(16-6-8-17(21)9-7-16)23-24-20(25)28-13-18(26)27-12-15-5-3-4-14(10-15)11-22/h3-10H,2,12-13H2,1H3
InChIKeyLBHZWZRANNEJBU-UHFFFAOYSA-N
XLogP4.33
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16571531
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836837
[2-(tert-butylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836816
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 4790912
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7836813) is (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LBHZWZRANNEJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-2-25-19(16-6-8-17(21)9-7-16)23-24-20(25)28-13-18(26)27-12-15-5-3-4-14(10-15)11-22/h3-10H,2,12-13H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 412.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7836813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).