N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide

C11H9ClN4O3 — CID 47367693

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cn[nH]n1
InChIInChI=1S/C11H9ClN4O3/c12-6-3-9-10(19-2-1-18-9)4-7(6)14-11(17)8-5-13-16-15-8/h3-5H,1-2H2,(H,14,17)(H,13,15,16)
InChIKeySTQRIOGPZPKVIL-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.48
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide (PubChem CID 47367693) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide
PubChem CID47367693
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)c1cn[nH]n1
InChIInChI=1S/C11H9ClN4O3/c12-6-3-9-10(19-2-1-18-9)4-7(6)14-11(17)8-5-13-16-15-8/h3-5H,1-2H2,(H,14,17)(H,13,15,16)
InChIKeySTQRIOGPZPKVIL-UHFFFAOYSA-N
XLogP1.48
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-methylpyrazine-2-carboxamide
CID 18121973
N-(2-chloro-4,5-dimethoxyphenyl)-2H-triazole-4-carboxamide
CID 78969253
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-fluoropyridine-2-carboxamide
CID 115497158
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
6-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)pyrazine-2-carboxamide
CID 107260856
1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
CID 46451156
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 39821122
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119697730

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide (CID 47367693) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1cn[nH]n1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide?
The InChIKey is STQRIOGPZPKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c12-6-3-9-10(19-2-1-18-9)4-7(6)14-11(17)8-5-13-16-15-8/h3-5H,1-2H2,(H,14,17)(H,13,15,16).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide has a molecular weight of 280.67 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 47367693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).