[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

C18H17N5O3 — CID 66929473

IUPAC[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(Nc2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)16(24)23-17(19)21-18(22-23)20-12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22)
InChIKeyYWWGXVGSZGZDGG-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.37
Rot. Bonds3

About [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (PubChem CID 66929473) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
PubChem CID66929473
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(Nc2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)16(24)23-17(19)21-18(22-23)20-12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22)
InChIKeyYWWGXVGSZGZDGG-UHFFFAOYSA-N
XLogP2.37
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 1072840
[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 140564254
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
CID 46269681
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide
CID 58976386
[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708607
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109314663
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (CID 66929473) is [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)n1nc(Nc2ccc3c(c2)OCCO3)nc1N.
What is the InChIKey of [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is YWWGXVGSZGZDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)16(24)23-17(19)21-18(22-23)20-12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9H2,1H3,(H3,19,20,21,22).
What are the key properties of [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 351.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 66929473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).