5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

C16H14N6O2 — CID 112952755

IUPAC5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1cc(CNc2nncc(Nc3ccc4c(c3)OCO4)n2)ccn1
InChIInChI=1S/C16H14N6O2/c1-2-13-14(24-10-23-13)7-12(1)20-15-9-19-22-16(21-15)18-8-11-3-5-17-6-4-11/h1-7,9H,8,10H2,(H2,18,20,21,22)
InChIKeyGWSUKCZZDGVDBA-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.35
Rot. Bonds5

About 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952755) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952755
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1cc(CNc2nncc(Nc3ccc4c(c3)OCO4)n2)ccn1
InChIInChI=1S/C16H14N6O2/c1-2-13-14(24-10-23-13)7-12(1)20-15-9-19-22-16(21-15)18-8-11-3-5-17-6-4-11/h1-7,9H,8,10H2,(H2,18,20,21,22)
InChIKeyGWSUKCZZDGVDBA-UHFFFAOYSA-N
XLogP2.35
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950157
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952712
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952755) is 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is c1cc(CNc2nncc(Nc3ccc4c(c3)OCO4)n2)ccn1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GWSUKCZZDGVDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-2-13-14(24-10-23-13)7-12(1)20-15-9-19-22-16(21-15)18-8-11-3-5-17-6-4-11/h1-7,9H,8,10H2,(H2,18,20,21,22).
What are the key properties of 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 322.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).