3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

C19H20ClN5 — CID 112952800

IUPAC3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2nncc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H20ClN5/c20-17-8-6-16(7-9-17)11-13-22-19-24-18(14-23-25-19)21-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,21,22,24,25)
InChIKeyQMVSTOBZVBWSHO-UHFFFAOYSA-N
MW353.86 g/mol
LogP3.83
Rot. Bonds8

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

3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952800) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952800
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2nncc(NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H20ClN5/c20-17-8-6-16(7-9-17)11-13-22-19-24-18(14-23-25-19)21-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,21,22,24,25)
InChIKeyQMVSTOBZVBWSHO-UHFFFAOYSA-N
XLogP3.83
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112947893
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
3-N-(2-methoxyethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112943506
5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953015
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
3-N-(2-phenylethyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938729

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (CID 112952800) is 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is Clc1ccc(CCNc2nncc(NCCc3ccccc3)n2)cc1.
What is the InChIKey of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QMVSTOBZVBWSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c20-17-8-6-16(7-9-17)11-13-22-19-24-18(14-23-25-19)21-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H2,21,22,24,25).
What are the key properties of 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).