3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine

C16H20ClN5 — CID 112942208

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2nncc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C16H20ClN5/c17-13-8-6-12(7-9-13)10-18-16-21-15(11-19-22-16)20-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10H2,(H2,18,20,21,22)
InChIKeyUDHDCRGKDNCYLZ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.88
Rot. Bonds5

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

3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine (PubChem CID 112942208) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine
PubChem CID112942208
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2nncc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C16H20ClN5/c17-13-8-6-12(7-9-13)10-18-16-21-15(11-19-22-16)20-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10H2,(H2,18,20,21,22)
InChIKeyUDHDCRGKDNCYLZ-UHFFFAOYSA-N
XLogP3.88
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-cyclohexyl-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942210
3-N-[(2-chlorophenyl)methyl]-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112950361
5-N-cyclohexyl-3-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942263
3-N-[(2-chlorophenyl)methyl]-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941447
5-N-cyclohexyl-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112942216
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938721
5-N-cyclopentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938496
5-N-cyclopentyl-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940460
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
5-N-cyclohexyl-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112942256
5-N-[(2-chlorophenyl)methyl]-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942394
5-N-cyclohexyl-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112942189

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine (CID 112942208) is 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine is Clc1ccc(CNc2nncc(NC3CCCCC3)n2)cc1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine?
The InChIKey is UDHDCRGKDNCYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c17-13-8-6-12(7-9-13)10-18-16-21-15(11-19-22-16)20-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10H2,(H2,18,20,21,22).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine has a molecular weight of 317.82 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112942208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).