6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one

C12H13ClN4O2 — CID 135651901

IUPAC6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19)
InChIKeyYEVKJYXQXHAWNT-UHFFFAOYSA-N
MW280.71 g/mol
LogP0.81
Rot. Bonds5

About 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one

6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135651901) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135651901
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19)
InChIKeyYEVKJYXQXHAWNT-UHFFFAOYSA-N
XLogP0.81
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-Benzyl-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-(4-Chlorobenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651869
3-[2-(4-chlorophenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 136363179
6-(4-fluorobenzyl)-3-[(3-hydroxypropyl)amino]-1,2,4-triazin-5(4H)-one
CID 135561188
6-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
CID 135561202
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683774
6-[(4-fluorophenyl)methyl]-3-(2-hydroxypropylamino)-4H-1,2,4-triazin-5-one
CID 136779833
6-(4-chlorobenzyl)-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135656413
4-Amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one
CID 21422752

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (CID 135651901) is 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCCO)nnc1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is YEVKJYXQXHAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c13-9-3-1-8(2-4-9)7-10-11(19)15-12(17-16-10)14-5-6-18/h1-4,18H,5-7H2,(H2,14,15,17,19).
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 280.71 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135651901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).