4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole

C13H17N3S — CID 115394685

IUPAC4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
SMILESCCn1cnnc1-c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H17N3S/c1-2-16-9-14-15-13(16)12-8-10-6-4-3-5-7-11(10)17-12/h8-9H,2-7H2,1H3
InChIKeyNCHQAAPHFRJEQC-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.30
Rot. Bonds2

About 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole

4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole (PubChem CID 115394685) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
PubChem CID115394685
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
SMILESCCn1cnnc1-c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H17N3S/c1-2-16-9-14-15-13(16)12-8-10-6-4-3-5-7-11(10)17-12/h8-9H,2-7H2,1H3
InChIKeyNCHQAAPHFRJEQC-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
CID 115393552
3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole
CID 115394687
N,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-triazol-3-amine
CID 112596381
3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62538876
3-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115394797
2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole
CID 62854381
4-ethyl-3-(2-ethyl-5-methylpyrazol-3-yl)-1,2,4-triazole
CID 115394639
4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 78915210
[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methanamine
CID 65288902
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,4-dimethylpyrazol-5-amine
CID 43158807
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79145636
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105002870

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole (CID 115394685) is 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole is CCn1cnnc1-c1cc2c(s1)CCCCC2.
What is the InChIKey of 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole?
The InChIKey is NCHQAAPHFRJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-16-9-14-15-13(16)12-8-10-6-4-3-5-7-11(10)17-12/h8-9H,2-7H2,1H3.
What are the key properties of 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole?
4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115394685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).