3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C14H15ClF3N5 — CID 112941018

IUPAC3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H15ClF3N5/c1-3-8(2)20-13-22-12(7-19-23-13)21-11-5-4-9(15)6-10(11)14(16,17)18/h4-8H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyKECIQRIZNLGQQS-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.50
Rot. Bonds5

About 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112941018) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112941018
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H15ClF3N5/c1-3-8(2)20-13-22-12(7-19-23-13)21-11-5-4-9(15)6-10(11)14(16,17)18/h4-8H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyKECIQRIZNLGQQS-UHFFFAOYSA-N
XLogP4.50
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940967
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112969486
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940799
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941003
5-N-(2,5-dichlorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939069
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
3-N-butan-2-yl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940965

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112941018) is 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is KECIQRIZNLGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5/c1-3-8(2)20-13-22-12(7-19-23-13)21-11-5-4-9(15)6-10(11)14(16,17)18/h4-8H,3H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 345.76 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).