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

C18H18ClN5O — CID 112950324

IUPAC3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C18H18ClN5O/c1-25-16-9-5-3-7-14(16)11-20-17-12-22-24-18(23-17)21-10-13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyILQHXYUNJBMBFW-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.76
Rot. Bonds7

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

3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950324) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950324
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(NCc2ccccc2Cl)n1
InChIInChI=1S/C18H18ClN5O/c1-25-16-9-5-3-7-14(16)11-20-17-12-22-24-18(23-17)21-10-13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyILQHXYUNJBMBFW-UHFFFAOYSA-N
XLogP3.76
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940485
4-N-[(2-chlorophenyl)methyl]-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891638
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
3-N-[(2-chlorophenyl)methyl]-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112950336
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950913
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950324) is 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccccc1CNc1cnnc(NCc2ccccc2Cl)n1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ILQHXYUNJBMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-25-16-9-5-3-7-14(16)11-20-17-12-22-24-18(23-17)21-10-13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24).
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).