3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine

C19H24ClN5O2 — CID 112943101

IUPAC3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCCC3=CCCCC3)n2)c(OC)cc1Cl
InChIInChI=1S/C19H24ClN5O2/c1-26-16-11-15(17(27-2)10-14(16)20)23-19-24-18(12-22-25-19)21-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyRCZAKMSPLHPSOA-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.59
Rot. Bonds8

About 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943101) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943101
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCCC3=CCCCC3)n2)c(OC)cc1Cl
InChIInChI=1S/C19H24ClN5O2/c1-26-16-11-15(17(27-2)10-14(16)20)23-19-24-18(12-22-25-19)21-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyRCZAKMSPLHPSOA-UHFFFAOYSA-N
XLogP4.59
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
3-N-(2-chlorophenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943035
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942979
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943156
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943059
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112943101) is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is COc1cc(Nc2nncc(NCCC3=CCCCC3)n2)c(OC)cc1Cl.
What is the InChIKey of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RCZAKMSPLHPSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-26-16-11-15(17(27-2)10-14(16)20)23-19-24-18(12-22-25-19)21-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 389.89 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).