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

C14H18ClN5 — CID 112940963

IUPAC3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H18ClN5/c1-4-10(3)17-14-19-13(8-16-20-14)18-11-6-5-9(2)12(15)7-11/h5-8,10H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyICSTZZDVHDUBSI-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.79
Rot. Bonds5

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

3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940963) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940963
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H18ClN5/c1-4-10(3)17-14-19-13(8-16-20-14)18-11-6-5-9(2)12(15)7-11/h5-8,10H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyICSTZZDVHDUBSI-UHFFFAOYSA-N
XLogP3.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909155
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940965
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941003
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-(3,4-dichlorophenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938670
3-N-butan-2-yl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112940963) is 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ICSTZZDVHDUBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-4-10(3)17-14-19-13(8-16-20-14)18-11-6-5-9(2)12(15)7-11/h5-8,10H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 291.79 g/mol, XLogP of 3.79, 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-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).