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

C19H20ClN5 — CID 112950390

IUPAC3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccc(Nc2cnnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H20ClN5/c1-13(2)14-7-9-16(10-8-14)23-18-12-22-25-19(24-18)21-11-15-5-3-4-6-17(15)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyGNDRYTXPJYEAJB-UHFFFAOYSA-N
MW353.86 g/mol
LogP5.00
Rot. Bonds6

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

3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950390) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950390
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccc(Nc2cnnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H20ClN5/c1-13(2)14-7-9-16(10-8-14)23-18-12-22-25-19(24-18)21-11-15-5-3-4-6-17(15)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25)
InChIKeyGNDRYTXPJYEAJB-UHFFFAOYSA-N
XLogP5.00
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.86
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416
3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940485
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950254
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112950390) is 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)c1ccc(Nc2cnnc(NCc3ccccc3Cl)n2)cc1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GNDRYTXPJYEAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-13(2)14-7-9-16(10-8-14)23-18-12-22-25-19(24-18)21-11-15-5-3-4-6-17(15)20/h3-10,12-13H,11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).