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

C17H13ClN6 — CID 112950591

IUPAC3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-16-11-21-24-17(23-16)22-15-3-1-2-13(8-15)9-19/h1-8,11H,10H2,(H2,20,22,23,24)
InChIKeyHZLPNWFMGOJLKD-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.75
Rot. Bonds5

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

3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112950591) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112950591
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-16-11-21-24-17(23-16)22-15-3-1-2-13(8-15)9-19/h1-8,11H,10H2,(H2,20,22,23,24)
InChIKeyHZLPNWFMGOJLKD-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-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
N-[3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112950562
3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112947335
3-[[5-(3-chloro-4-fluoroanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966654
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-N-(4-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950545
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
3-[[3-(2,6-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969699
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
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 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112950591) is 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1cccc(Nc2nncc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is HZLPNWFMGOJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-14-6-4-12(5-7-14)10-20-16-11-21-24-17(23-16)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-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile?
3-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-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-[[5-[(4-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112950591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).