3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C16H13ClFN5 — CID 112949944

IUPAC3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2cnnc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClFN5/c17-13-3-1-2-4-14(13)21-16-22-15(10-20-23-16)19-9-11-5-7-12(18)8-6-11/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyIXKOGPQXGINBRQ-UHFFFAOYSA-N
MW329.77 g/mol
LogP4.02
Rot. Bonds5

About 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949944) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949944
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2cnnc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClFN5/c17-13-3-1-2-4-14(13)21-16-22-15(10-20-23-16)19-9-11-5-7-12(18)8-6-11/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyIXKOGPQXGINBRQ-UHFFFAOYSA-N
XLogP4.02
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949963
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950537
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949944) is 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Fc1ccc(CNc2cnnc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IXKOGPQXGINBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5/c17-13-3-1-2-4-14(13)21-16-22-15(10-20-23-16)19-9-11-5-7-12(18)8-6-11/h1-8,10H,9H2,(H2,19,21,22,23).
What are the key properties of 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 329.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).