3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C11H14N4S — CID 62696246

IUPAC3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCn1ncnc1-c1c(N)sc2c1CCCC2
InChIInChI=1S/C11H14N4S/c1-15-11(13-6-14-15)9-7-4-2-3-5-8(7)16-10(9)12/h6H,2-5,12H2,1H3
InChIKeyTXLPUEVZRFICRD-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.00
Rot. Bonds1

About 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 62696246) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID62696246
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCn1ncnc1-c1c(N)sc2c1CCCC2
InChIInChI=1S/C11H14N4S/c1-15-11(13-6-14-15)9-7-4-2-3-5-8(7)16-10(9)12/h6H,2-5,12H2,1H3
InChIKeyTXLPUEVZRFICRD-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62733376
3-(4-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62696228
3-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 45117633
3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 61377236
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366303
3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 81139867
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366265
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 43145465
11-thia-3,5,6,9-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,4,12(17)-tetraene-8-thione
CID 135603499
3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 61037952
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 118158535
3-(furan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 82366390

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 62696246) is 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Cn1ncnc1-c1c(N)sc2c1CCCC2.
What is the InChIKey of 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is TXLPUEVZRFICRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-15-11(13-6-14-15)9-7-4-2-3-5-8(7)16-10(9)12/h6H,2-5,12H2,1H3.
What are the key properties of 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 234.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 62696246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).