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

C17H15ClFN5 — CID 112949950

IUPAC3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C17H15ClFN5/c1-11-2-7-14(8-15(11)18)22-17-23-16(10-21-24-17)20-9-12-3-5-13(19)6-4-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeySNXBMRRVCWZNTQ-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.33
Rot. Bonds5

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

3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949950) has the molecular formula C17H15ClFN5 and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949950
Molecular FormulaC17H15ClFN5
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)cc1Cl
InChIInChI=1S/C17H15ClFN5/c1-11-2-7-14(8-15(11)18)22-17-23-16(10-21-24-17)20-9-12-3-5-13(19)6-4-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeySNXBMRRVCWZNTQ-UHFFFAOYSA-N
XLogP4.33
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
5-N-[2-(4-fluorophenyl)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953671
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
2-N-(3,4-dimethylphenyl)-4-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917530
4-N-(3,4-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917730

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949950) is 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)cc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is SNXBMRRVCWZNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5/c1-11-2-7-14(8-15(11)18)22-17-23-16(10-21-24-17)20-9-12-3-5-13(19)6-4-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 343.79 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).