4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole

C16H15N3O2S — CID 146557698

IUPAC4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C16H15N3O2S/c1-10-16(18-19-17-10)15-6-5-14(22-15)11-3-4-12-13(9-11)21-8-2-7-20-12/h3-6,9H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyKCRPBIWGPLYNBM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.67
Rot. Bonds2

About 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole

4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole (PubChem CID 146557698) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
PubChem CID146557698
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C16H15N3O2S/c1-10-16(18-19-17-10)15-6-5-14(22-15)11-3-4-12-13(9-11)21-8-2-7-20-12/h3-6,9H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyKCRPBIWGPLYNBM-UHFFFAOYSA-N
XLogP3.67
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid
CID 68904358
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-bis(4-methylphenyl)pyridazine
CID 18874646
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole?
The IUPAC name of 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole (CID 146557698) is 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole.
What is the SMILES notation for 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole?
The canonical SMILES for 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole is Cc1n[nH]nc1-c1ccc(-c2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole?
The InChIKey is KCRPBIWGPLYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-16(18-19-17-10)15-6-5-14(22-15)11-3-4-12-13(9-11)21-8-2-7-20-12/h3-6,9H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole?
4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole has a molecular weight of 313.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole is sourced from PubChem (CID 146557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).