4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide

C16H14N6O3 — CID 58976386

IUPAC4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc1
InChIInChI=1S/C16H14N6O3/c17-14(23)9-1-4-11(5-2-9)22-15(18)20-16(21-22)19-10-3-6-12-13(7-10)25-8-24-12/h1-7H,8H2,(H2,17,23)(H3,18,19,20,21)
InChIKeyKDBSQIDYBQQAQM-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.42
Rot. Bonds4

About 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide

4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide (PubChem CID 58976386) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide
PubChem CID58976386
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc1
InChIInChI=1S/C16H14N6O3/c17-14(23)9-1-4-11(5-2-9)22-15(18)20-16(21-22)19-10-3-6-12-13(7-10)25-8-24-12/h1-7H,8H2,(H2,17,23)(H3,18,19,20,21)
InChIKeyKDBSQIDYBQQAQM-UHFFFAOYSA-N
XLogP1.42
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 66929473
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 22108068
1-(1,3-benzodioxole-5-carbonyl)-N-(4-carbamoylphenyl)azetidine-3-carboxamide
CID 90512981
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]benzamide
CID 10069509

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide?
The IUPAC name of 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide (CID 58976386) is 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide?
The canonical SMILES for 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide is NC(=O)c1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc1.
What is the InChIKey of 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide?
The InChIKey is KDBSQIDYBQQAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c17-14(23)9-1-4-11(5-2-9)22-15(18)20-16(21-22)19-10-3-6-12-13(7-10)25-8-24-12/h1-7H,8H2,(H2,17,23)(H3,18,19,20,21).
What are the key properties of 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide?
4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide has a molecular weight of 338.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 58976386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).