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

C18H18ClN5O — CID 112951241

IUPAC5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(Nc3cc(Cl)ccc3C)n2)cc1
InChIInChI=1S/C18H18ClN5O/c1-12-3-6-14(19)9-16(12)22-17-11-21-24-18(23-17)20-10-13-4-7-15(25-2)8-5-13/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyUEMVRECCKSFIIG-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.20
Rot. Bonds6

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

5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112951241) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112951241
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(Nc3cc(Cl)ccc3C)n2)cc1
InChIInChI=1S/C18H18ClN5O/c1-12-3-6-14(19)9-16(12)22-17-11-21-24-18(23-17)20-10-13-4-7-15(25-2)8-5-13/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyUEMVRECCKSFIIG-UHFFFAOYSA-N
XLogP4.20
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951223
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-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959054

Frequently Asked Questions

What is the IUPAC name of 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112951241) is 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2nncc(Nc3cc(Cl)ccc3C)n2)cc1.
What is the InChIKey of 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is UEMVRECCKSFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-12-3-6-14(19)9-16(12)22-17-11-21-24-18(23-17)20-10-13-4-7-15(25-2)8-5-13/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).