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

C19H27N5O — CID 112959189

IUPAC5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1nncc(NC2CCCCCC2)n1
InChIInChI=1S/C19H27N5O/c1-14(2)25-17-12-8-7-11-16(17)22-19-23-18(13-20-24-19)21-15-9-5-3-4-6-10-15/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,21,22,23,24)
InChIKeyBOXQATFHFNLSFH-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.54
Rot. Bonds6

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

5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959189) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959189
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1nncc(NC2CCCCCC2)n1
InChIInChI=1S/C19H27N5O/c1-14(2)25-17-12-8-7-11-16(17)22-19-23-18(13-20-24-19)21-15-9-5-3-4-6-10-15/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,21,22,23,24)
InChIKeyBOXQATFHFNLSFH-UHFFFAOYSA-N
XLogP4.54
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-cyclopentyl-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112941742
5-N-cycloheptyl-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959183
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495
5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959237
5-N-cyclohexyl-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938895
3-N-(2-propan-2-yloxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967833
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
5-N-cyclopentyl-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941550
3-N-(3,5-dichlorophenyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967800
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959185

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112959189) is 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccccc1Nc1nncc(NC2CCCCCC2)n1.
What is the InChIKey of 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BOXQATFHFNLSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14(2)25-17-12-8-7-11-16(17)22-19-23-18(13-20-24-19)21-15-9-5-3-4-6-10-15/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 341.46 g/mol, XLogP of 4.54, 6 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-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).