5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine

C14H19N5 — CID 112939963

IUPAC5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C14H19N5/c1-3-4-9-15-13-10-16-19-14(18-13)17-12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,18,19)
InChIKeyQRYPKAICXAGEFV-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.14
Rot. Bonds6

About 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine

5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112939963) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112939963
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C14H19N5/c1-3-4-9-15-13-10-16-19-14(18-13)17-12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,18,19)
InChIKeyQRYPKAICXAGEFV-UHFFFAOYSA-N
XLogP3.14
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
N-[4-[[5-(butylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112940016
5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940044
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
5-N-butyl-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940064
N-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112940211
3-N-butyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940162
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
5-N-butyl-5-N-methyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112960034
3-N-(3,4-difluorophenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938487
1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112940209
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112939963) is 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QRYPKAICXAGEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-3-4-9-15-13-10-16-19-14(18-13)17-12-7-5-11(2)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 257.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).