3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile

C17H13ClN6 — CID 112950728

IUPAC3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-17-23-16(11-21-24-17)22-15-3-1-2-13(8-15)9-19/h1-8,11H,10H2,(H2,20,22,23,24)
InChIKeyWQFMTZHSNCMNFU-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.75
Rot. Bonds5

About 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile

3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile (PubChem CID 112950728) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
PubChem CID112950728
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-17-23-16(11-21-24-17)22-15-3-1-2-13(8-15)9-19/h1-8,11H,10H2,(H2,20,22,23,24)
InChIKeyWQFMTZHSNCMNFU-UHFFFAOYSA-N
XLogP3.75
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112950591
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
3-[[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112939078
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112964604
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile (CID 112950728) is 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile is N#Cc1cccc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
The InChIKey is WQFMTZHSNCMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-17-23-16(11-21-24-17)22-15-3-1-2-13(8-15)9-19/h1-8,11H,10H2,(H2,20,22,23,24).
What are the key properties of 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile?
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile has a molecular weight of 336.79 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile is sourced from PubChem (CID 112950728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).