cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H25N3O3S2 — CID 644522

IUPACcyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1
InChIInChI=1S/C18H25N3O3S2/c1-23-11-6-10-21-17(15-9-5-12-25-15)19-20-18(21)26-13-16(22)24-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3
InChIKeyNDGVZFQMWIMEJP-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.01
Rot. Bonds9

About cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 644522) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID644522
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Namecyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1
InChIInChI=1S/C18H25N3O3S2/c1-23-11-6-10-21-17(15-9-5-12-25-15)19-20-18(21)26-13-16(22)24-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3
InChIKeyNDGVZFQMWIMEJP-UHFFFAOYSA-N
XLogP4.01
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(3-(thiophen-2-yl)-7H-(1,2,4)triazolo(3,4-b)(1,3,4)thiadiazin-6-yl)acetate
CID 700965
2-(4-Butyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 645128
3,3-dimethyl-1-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 662570
(4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 699981
N,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
3-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 2997978
3,3-Dimethyl-1-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 4963286
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 3871412
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1071876
3-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147116
N-tert-Butyl-2-[4-(3-methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181360
2-[[4-(Oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3149098

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 644522) is cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1cccs1.
What is the InChIKey of cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NDGVZFQMWIMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-23-11-6-10-21-17(15-9-5-12-25-15)19-20-18(21)26-13-16(22)24-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3.
What are the key properties of cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 395.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 644522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).