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

C14H17ClN4O2 — CID 135651868

IUPAC6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20)
InChIKeyXIAQJXUSXCJLRG-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.86
Rot. Bonds7

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

6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135651868) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID135651868
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20)
InChIKeyXIAQJXUSXCJLRG-UHFFFAOYSA-N
XLogP1.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-(4-Chlorobenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651901
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
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683774
3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779631
6-[(4-fluorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one
CID 136779960
3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779982
6-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxypropylamino)-4H-1,2,4-triazin-5-one
CID 136779991
3-((4-chlorobenzyl)amino)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135454566
6-(4-chlorobenzyl)-3-(morpholin-4-ylamino)-1,2,4-triazin-5(4H)-one
CID 135634753

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one (CID 135651868) is 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one is COCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is XIAQJXUSXCJLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-21-8-2-7-16-14-17-13(20)12(18-19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H2,16,17,19,20).
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 308.77 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-(3-methoxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).