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

C16H13BrClN5 — CID 112950270

IUPAC3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1cnnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrClN5/c17-12-5-7-13(8-6-12)21-16-22-15(10-20-23-16)19-9-11-3-1-2-4-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyQKLSTQRPPOCVRI-UHFFFAOYSA-N
MW390.67 g/mol
LogP4.64
Rot. Bonds5

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

3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950270) has the molecular formula C16H13BrClN5 and a molecular weight of 390.67 g/mol. Its IUPAC name is 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950270
Molecular FormulaC16H13BrClN5
Molecular Weight390.67 g/mol
Exact Mass389.00
IUPAC Name3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1cnnc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrClN5/c17-12-5-7-13(8-6-12)21-16-22-15(10-20-23-16)19-9-11-3-1-2-4-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23)
InChIKeyQKLSTQRPPOCVRI-UHFFFAOYSA-N
XLogP4.64
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
3-N-(4-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950545
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-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940485
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
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-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416
5-N-[(2-chlorophenyl)methyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941638

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950270) is 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Clc1ccccc1CNc1cnnc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QKLSTQRPPOCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5/c17-12-5-7-13(8-6-12)21-16-22-15(10-20-23-16)19-9-11-3-1-2-4-14(11)18/h1-8,10H,9H2,(H2,19,21,22,23).
What are the key properties of 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 390.67 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).