[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone

C17H14N4O3 — CID 140564254

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H14N4O3/c22-16(12-4-2-1-3-5-12)21-11-18-17(20-21)19-13-6-7-14-15(10-13)24-9-8-23-14/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyCSPNTVWZSCHROW-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.48
Rot. Bonds3

About [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone

[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 140564254) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID140564254
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H14N4O3/c22-16(12-4-2-1-3-5-12)21-11-18-17(20-21)19-13-6-7-14-15(10-13)24-9-8-23-14/h1-7,10-11H,8-9H2,(H,19,20)
InChIKeyCSPNTVWZSCHROW-UHFFFAOYSA-N
XLogP2.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266119
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109266278
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 66929473
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109314663
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109219564
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-3-phenoxypropanamide
CID 113036241
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113050313
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-phenoxyacetamide
CID 113036240
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone (CID 140564254) is [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1cnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is CSPNTVWZSCHROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-16(12-4-2-1-3-5-12)21-11-18-17(20-21)19-13-6-7-14-15(10-13)24-9-8-23-14/h1-7,10-11H,8-9H2,(H,19,20).
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone?
[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 322.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 140564254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).