methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C18H17N3O2S2 — CID 7648774

IUPACmethyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3cccs3)n2C2CC2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-17(22)13-6-4-12(5-7-13)11-25-18-20-19-16(15-3-2-10-24-15)21(18)14-8-9-14/h2-7,10,14H,8-9,11H2,1H3
InChIKeyNDBORFBRDKVKJD-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.42
Rot. Bonds6

About methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 7648774) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID7648774
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Namemethyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3cccs3)n2C2CC2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-17(22)13-6-4-12(5-7-13)11-25-18-20-19-16(15-3-2-10-24-15)21(18)14-8-9-14/h2-7,10,14H,8-9,11H2,1H3
InChIKeyNDBORFBRDKVKJD-UHFFFAOYSA-N
XLogP4.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8878756
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8644788
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7649258
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
5-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34968821
methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
CID 71793587
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
ethyl 6-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55385631
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7649039
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 8878746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 7648774) is methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3cccs3)n2C2CC2)cc1.
What is the InChIKey of methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is NDBORFBRDKVKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-23-17(22)13-6-4-12(5-7-13)11-25-18-20-19-16(15-3-2-10-24-15)21(18)14-8-9-14/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 371.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).