N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine

C10H10N4O2 — CID 585536

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
SMILESc1n[nH]c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H10N4O2/c1-2-8-9(16-6-15-8)3-7(1)4-11-10-12-5-13-14-10/h1-3,5H,4,6H2,(H2,11,12,13,14)
InChIKeyNPGMTKIYCSSXFR-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.15
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine (PubChem CID 585536) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
PubChem CID585536
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
SMILESc1n[nH]c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H10N4O2/c1-2-8-9(16-6-15-8)3-7(1)4-11-10-12-5-13-14-10/h1-3,5H,4,6H2,(H2,11,12,13,14)
InChIKeyNPGMTKIYCSSXFR-UHFFFAOYSA-N
XLogP1.15
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834669
1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazole
CID 650409
N-(3-bromo-4,5-dimethoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 666503
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
1-butyl-N-(3,4-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817983
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2212990
N,N'-bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236501
5-(1,3-Benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3239082
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2352798
N-(3,4-dimethoxybenzyl)-3-(methylthio)-1H-1,2,4-triazol-5-amine
CID 834429
(2-Allyloxy-3-methoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2215585

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine (CID 585536) is N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine is c1n[nH]c(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is NPGMTKIYCSSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-8-9(16-6-15-8)3-7(1)4-11-10-12-5-13-14-10/h1-3,5H,4,6H2,(H2,11,12,13,14).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 218.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 585536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).