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

C14H15N5O2 — CID 112939317

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
SMILESc1cc2c(cc1CNc1cnnc(NC3CC3)n1)OCO2
InChIInChI=1S/C14H15N5O2/c1-4-11-12(21-8-20-11)5-9(1)6-15-13-7-16-19-14(18-13)17-10-2-3-10/h1,4-5,7,10H,2-3,6,8H2,(H2,15,17,18,19)
InChIKeyRXXVABLHSZIFFB-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.79
Rot. Bonds5

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

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939317) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
PubChem CID112939317
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
SMILESc1cc2c(cc1CNc1cnnc(NC3CC3)n1)OCO2
InChIInChI=1S/C14H15N5O2/c1-4-11-12(21-8-20-11)5-9(1)6-15-13-7-16-19-14(18-13)17-10-2-3-10/h1,4-5,7,10H,2-3,6,8H2,(H2,15,17,18,19)
InChIKeyRXXVABLHSZIFFB-UHFFFAOYSA-N
XLogP1.79
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932953
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951378
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112951409
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112951342

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine (CID 112939317) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine is c1cc2c(cc1CNc1cnnc(NC3CC3)n1)OCO2.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine?
The InChIKey is RXXVABLHSZIFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-4-11-12(21-8-20-11)5-9(1)6-15-13-7-16-19-14(18-13)17-10-2-3-10/h1,4-5,7,10H,2-3,6,8H2,(H2,15,17,18,19).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine has a molecular weight of 285.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).