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

C18H17ClFN5O2 — CID 112950172

IUPAC5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2cnnc(NCc3ccc(F)cc3)n2)c(OC)cc1Cl
InChIInChI=1S/C18H17ClFN5O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-17-10-22-25-18(24-17)21-9-11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyYVSMKEZBSLONHJ-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.04
Rot. Bonds7

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

5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950172) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950172
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2cnnc(NCc3ccc(F)cc3)n2)c(OC)cc1Cl
InChIInChI=1S/C18H17ClFN5O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-17-10-22-25-18(24-17)21-9-11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25)
InChIKeyYVSMKEZBSLONHJ-UHFFFAOYSA-N
XLogP4.04
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952712
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950162

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950172) is 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1cc(Nc2cnnc(NCc3ccc(F)cc3)n2)c(OC)cc1Cl.
What is the InChIKey of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YVSMKEZBSLONHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-26-15-8-14(16(27-2)7-13(15)19)23-17-10-22-25-18(24-17)21-9-11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 389.82 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).