3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C17H22FN5 — CID 112949581

IUPAC3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CNc1cnnc(NC2CCCCCC2)n1
InChIInChI=1S/C17H22FN5/c18-15-10-6-5-7-13(15)11-19-16-12-20-23-17(22-16)21-14-8-3-1-2-4-9-14/h5-7,10,12,14H,1-4,8-9,11H2,(H2,19,21,22,23)
InChIKeyZMELXDRVGWYWOZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.76
Rot. Bonds5

About 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949581) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949581
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESFc1ccccc1CNc1cnnc(NC2CCCCCC2)n1
InChIInChI=1S/C17H22FN5/c18-15-10-6-5-7-13(15)11-19-16-12-20-23-17(22-16)21-14-8-3-1-2-4-9-14/h5-7,10,12,14H,1-4,8-9,11H2,(H2,19,21,22,23)
InChIKeyZMELXDRVGWYWOZ-UHFFFAOYSA-N
XLogP3.76
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942394
5-N-[(2-chlorophenyl)methyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941638
2-N-cyclohexyl-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112884943
3-N-cyclohexyl-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942477
3-N-[(2-chlorophenyl)methyl]-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112950361
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
3-N-[(2-chlorophenyl)methyl]-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941447
4-N-cyclohexyl-2-N-[(2-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 134106271
3-N-cyclohexyl-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942406
5-N-cyclopentyl-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112941449
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
5-N-[(2-fluorophenyl)methyl]-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949584

Frequently Asked Questions

What is the IUPAC name of 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949581) is 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Fc1ccccc1CNc1cnnc(NC2CCCCCC2)n1.
What is the InChIKey of 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ZMELXDRVGWYWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c18-15-10-6-5-7-13(15)11-19-16-12-20-23-17(22-16)21-14-8-3-1-2-4-9-14/h5-7,10,12,14H,1-4,8-9,11H2,(H2,19,21,22,23).
What are the key properties of 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 315.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cycloheptyl-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).