3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine

C19H18ClN5O2 — CID 112951500

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-11-5-12(2)18(14(20)6-11)23-17-9-22-25-19(24-17)21-8-13-3-4-15-16(7-13)27-10-26-15/h3-7,9H,8,10H2,1-2H3,(H2,21,23,24,25)
InChIKeyRQMOQZVQLPHPLJ-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.23
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951500) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951500
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-11-5-12(2)18(14(20)6-11)23-17-9-22-25-19(24-17)21-8-13-3-4-15-16(7-13)27-10-26-15/h3-7,9H,8,10H2,1-2H3,(H2,21,23,24,25)
InChIKeyRQMOQZVQLPHPLJ-UHFFFAOYSA-N
XLogP4.23
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-chloro-4,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918735
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
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-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
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-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112951500) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2cnnc(NCc3ccc4c(c3)OCO4)n2)c(Cl)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RQMOQZVQLPHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-11-5-12(2)18(14(20)6-11)23-17-9-22-25-19(24-17)21-8-13-3-4-15-16(7-13)27-10-26-15/h3-7,9H,8,10H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 383.84 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).