2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone

C16H19N3OS2 — CID 9203938

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)s1
InChIInChI=1S/C16H19N3OS2/c1-9-7-13(10(2)22-9)14(20)8-21-16-18-17-15(11-3-4-11)19(16)12-5-6-12/h7,11-12H,3-6,8H2,1-2H3
InChIKeyHNCFWGODASFDRE-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.14
Rot. Bonds6

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 9203938) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID9203938
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)s1
InChIInChI=1S/C16H19N3OS2/c1-9-7-13(10(2)22-9)14(20)8-21-16-18-17-15(11-3-4-11)19(16)12-5-6-12/h7,11-12H,3-6,8H2,1-2H3
InChIKeyHNCFWGODASFDRE-UHFFFAOYSA-N
XLogP4.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone with MolForge

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 9266852
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 9028689
N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 9029034
1-(5-Bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8970535
2-[[4-Ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
CID 1941859
2-[[4-Methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2820784
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4852159
1-(2,5-Dichlorothiophen-3-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9171041
5-[1-(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)-1-methylethyl]-2-(trifluoromethyl)thiophene-3-carbaldehyde
CID 86628995
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4852612

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 9203938) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)s1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is HNCFWGODASFDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-9-7-13(10(2)22-9)14(20)8-21-16-18-17-15(11-3-4-11)19(16)12-5-6-12/h7,11-12H,3-6,8H2,1-2H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 9203938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).