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

C16H13ClFN5 — CID 112950572

IUPAC5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H13ClFN5/c17-12-6-4-11(5-7-12)9-19-15-10-20-23-16(22-15)21-14-3-1-2-13(18)8-14/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyZHYXSMHGQYKDCZ-UHFFFAOYSA-N
MW329.77 g/mol
LogP4.02
Rot. Bonds5

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

5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950572) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950572
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H13ClFN5/c17-12-6-4-11(5-7-12)9-19-15-10-20-23-16(22-15)21-14-3-1-2-13(18)8-14/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyZHYXSMHGQYKDCZ-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

3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
N-[3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112950562
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
3-N-(4-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950545
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112950572) is 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZHYXSMHGQYKDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5/c17-12-6-4-11(5-7-12)9-19-15-10-20-23-16(22-15)21-14-3-1-2-13(18)8-14/h1-8,10H,9H2,(H2,19,21,22,23).
What are the key properties of 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-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 5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).