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

C17H13ClFN5O2 — CID 112951378

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H13ClFN5O2/c18-12-6-11(2-3-13(12)19)22-17-23-16(8-21-24-17)20-7-10-1-4-14-15(5-10)26-9-25-14/h1-6,8H,7,9H2,(H2,20,22,23,24)
InChIKeyIAOSLIWCQZFZPA-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.75
Rot. Bonds5

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

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951378) has the molecular formula C17H13ClFN5O2 and a molecular weight of 373.78 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951378
Molecular FormulaC17H13ClFN5O2
Molecular Weight373.78 g/mol
Exact Mass373.07
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H13ClFN5O2/c18-12-6-11(2-3-13(12)19)22-17-23-16(8-21-24-17)20-7-10-1-4-14-15(5-10)26-9-25-14/h1-6,8H,7,9H2,(H2,20,22,23,24)
InChIKeyIAOSLIWCQZFZPA-UHFFFAOYSA-N
XLogP3.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
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-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112951378) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(NCc3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IAOSLIWCQZFZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2/c18-12-6-11(2-3-13(12)19)22-17-23-16(8-21-24-17)20-7-10-1-4-14-15(5-10)26-9-25-14/h1-6,8H,7,9H2,(H2,20,22,23,24).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 373.78 g/mol, XLogP of 3.75, 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-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).