5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine

C17H23N5O — CID 112959185

IUPAC5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5O/c1-23-15-10-8-14(9-11-15)20-17-21-16(12-18-22-17)19-13-6-4-2-3-5-7-13/h8-13H,2-7H2,1H3,(H2,19,20,21,22)
InChIKeyXKLVNTYDHDKOND-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.76
Rot. Bonds5

About 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959185) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959185
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C17H23N5O/c1-23-15-10-8-14(9-11-15)20-17-21-16(12-18-22-17)19-13-6-4-2-3-5-7-13/h8-13H,2-7H2,1H3,(H2,19,20,21,22)
InChIKeyXKLVNTYDHDKOND-UHFFFAOYSA-N
XLogP3.76
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-cyclohexyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942291
5-N-cyclohexyl-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942210
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112959244
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
5-N-cycloheptyl-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959183
3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942501
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112959185) is 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2nncc(NC3CCCCCC3)n2)cc1.
What is the InChIKey of 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XKLVNTYDHDKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-23-15-10-8-14(9-11-15)20-17-21-16(12-18-22-17)19-13-6-4-2-3-5-7-13/h8-13H,2-7H2,1H3,(H2,19,20,21,22).
What are the key properties of 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 313.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).