1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole

C13H15N3S — CID 79349818

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C13H15N3S/c1-9-14-10(2)16(15-9)8-12-7-11-5-3-4-6-13(11)17-12/h3-6,12H,7-8H2,1-2H3
InChIKeyTVHHDTFCIVCWFM-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.61
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 79349818) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID79349818
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C13H15N3S/c1-9-14-10(2)16(15-9)8-12-7-11-5-3-4-6-13(11)17-12/h3-6,12H,7-8H2,1-2H3
InChIKeyTVHHDTFCIVCWFM-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 79227333
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylpyrazole
CID 79223895
1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 79227384
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazole-4-sulfonyl chloride
CID 79228734
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine
CID 79542830
[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylimidazol-4-yl]methanamine
CID 79223450
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
CID 79222952
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methanamine
CID 79224217
N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 79223338

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole (CID 79349818) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(CC2Cc3ccccc3S2)n1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is TVHHDTFCIVCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-14-10(2)16(15-9)8-12-7-11-5-3-4-6-13(11)17-12/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 79349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).