5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C19H20ClN5 — CID 112964692

IUPAC5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1cnnc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C19H20ClN5/c1-12(2)15-6-4-5-7-17(15)23-19-24-18(11-21-25-19)22-16-9-8-14(20)10-13(16)3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyKBQOVOWBDMBUEM-UHFFFAOYSA-N
MW353.86 g/mol
LogP5.44
Rot. Bonds5

About 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964692) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964692
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1cnnc(Nc2ccccc2C(C)C)n1
InChIInChI=1S/C19H20ClN5/c1-12(2)15-6-4-5-7-17(15)23-19-24-18(11-21-25-19)22-16-9-8-14(20)10-13(16)3/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyKBQOVOWBDMBUEM-UHFFFAOYSA-N
XLogP5.44
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.86
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(5-chloro-2-methylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964619
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810
5-N-(2,4-difluorophenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964736
3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964667
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964683
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
5-N-propan-2-yl-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112938796
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965743

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964692) is 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Cl)ccc1Nc1cnnc(Nc2ccccc2C(C)C)n1.
What is the InChIKey of 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KBQOVOWBDMBUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-12(2)15-6-4-5-7-17(15)23-19-24-18(11-21-25-19)22-16-9-8-14(20)10-13(16)3/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).