3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine

C13H16ClN5 — CID 112940958

IUPAC3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H16ClN5/c1-3-9(2)16-13-18-12(8-15-19-13)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyVFJNKBIGZRUVOE-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.48
Rot. Bonds5

About 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine

3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940958) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940958
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H16ClN5/c1-3-9(2)16-13-18-12(8-15-19-13)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyVFJNKBIGZRUVOE-UHFFFAOYSA-N
XLogP3.48
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941003
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
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-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940967
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
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-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938979
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112940958) is 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VFJNKBIGZRUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-3-9(2)16-13-18-12(8-15-19-13)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 277.76 g/mol, XLogP of 3.48, 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-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).