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

C17H15ClFN5 — CID 112950108

IUPAC5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C17H15ClFN5/c1-11-14(18)3-2-4-15(11)22-16-10-21-24-17(23-16)20-9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyRQGWKRLTHRQWKR-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.33
Rot. Bonds5

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

5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950108) has the molecular formula C17H15ClFN5 and a molecular weight of 343.79 g/mol. Its IUPAC name is 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950108
Molecular FormulaC17H15ClFN5
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C17H15ClFN5/c1-11-14(18)3-2-4-15(11)22-16-10-21-24-17(23-16)20-9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyRQGWKRLTHRQWKR-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-2-methylphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949785
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950537
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966183
3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947766
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951223
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950162
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950108) is 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1cnnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RQGWKRLTHRQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5/c1-11-14(18)3-2-4-15(11)22-16-10-21-24-17(23-16)20-9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24).
What are the key properties of 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-2-methylphenyl)-3-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 5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).