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

C14H15ClF3N5 — CID 112940799

IUPAC5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H15ClF3N5/c1-3-8(2)20-12-7-19-23-13(22-12)21-11-6-9(14(16,17)18)4-5-10(11)15/h4-8H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyYWBSHDHCHUNDKG-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.50
Rot. Bonds5

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

5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112940799) has the molecular formula C14H15ClF3N5 and a molecular weight of 345.76 g/mol. Its IUPAC name is 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112940799
Molecular FormulaC14H15ClF3N5
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H15ClF3N5/c1-3-8(2)20-12-7-19-23-13(22-12)21-11-6-9(14(16,17)18)4-5-10(11)15/h4-8H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyYWBSHDHCHUNDKG-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

4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112908993
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112946259
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-N,3-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112958387
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940810
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-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940757
5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
4-N-butan-2-yl-2-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112883648
N-butan-2-yl-6-[2-chloro-5-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109152093
5-N-butan-2-yl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940818

Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112940799) is 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CCC(C)Nc1cnnc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YWBSHDHCHUNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5/c1-3-8(2)20-12-7-19-23-13(22-12)21-11-6-9(14(16,17)18)4-5-10(11)15/h4-8H,3H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-butan-2-yl-3-N-[2-chloro-5-(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 5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).