3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine

C14H18ClN5 — CID 112959054

IUPAC3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1cnnc(NC(C)(C)C)n1
InChIInChI=1S/C14H18ClN5/c1-9-5-6-10(15)7-11(9)17-12-8-16-20-13(18-12)19-14(2,3)4/h5-8H,1-4H3,(H2,17,18,19,20)
InChIKeyPSNWJHSNUOGSKL-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.79
Rot. Bonds3

About 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine

3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959054) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959054
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1cnnc(NC(C)(C)C)n1
InChIInChI=1S/C14H18ClN5/c1-9-5-6-10(15)7-11(9)17-12-8-16-20-13(18-12)19-14(2,3)4/h5-8H,1-4H3,(H2,17,18,19,20)
InChIKeyPSNWJHSNUOGSKL-UHFFFAOYSA-N
XLogP3.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953015
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
5-N-(5-chloro-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941727
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112959054) is 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1cnnc(NC(C)(C)C)n1.
What is the InChIKey of 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PSNWJHSNUOGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-9-5-6-10(15)7-11(9)17-12-8-16-20-13(18-12)19-14(2,3)4/h5-8H,1-4H3,(H2,17,18,19,20).
What are the key properties of 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 291.79 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).