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

C16H23N5O3 — CID 112940044

IUPAC5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C16H23N5O3/c1-5-6-7-17-14-10-18-21-16(20-14)19-11-8-12(22-2)15(24-4)13(9-11)23-3/h8-10H,5-7H2,1-4H3,(H2,17,19,20,21)
InChIKeyMYHCRNUEMWSKQB-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.85
Rot. Bonds9

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

5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940044) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940044
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C16H23N5O3/c1-5-6-7-17-14-10-18-21-16(20-14)19-11-8-12(22-2)15(24-4)13(9-11)23-3/h8-10H,5-7H2,1-4H3,(H2,17,19,20,21)
InChIKeyMYHCRNUEMWSKQB-UHFFFAOYSA-N
XLogP2.85
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112948682
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
5-N-(4-ethoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967597
5-N-(2-methoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967104
6-methyl-2-N-pentyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112925562
N-[4-[[5-(butylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112940016
3-N-[(2-methoxyphenyl)methyl]-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951002
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112940044) is 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MYHCRNUEMWSKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-5-6-7-17-14-10-18-21-16(20-14)19-11-8-12(22-2)15(24-4)13(9-11)23-3/h8-10H,5-7H2,1-4H3,(H2,17,19,20,21).
What are the key properties of 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 333.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).