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

C14H17ClN4O — CID 135652277

IUPAC3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O/c1-2-3-8-16-14-17-13(20)12(18-19-14)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,20)
InChIKeyQJCGSTGSNFLRIL-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.62
Rot. Bonds6

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

3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135652277) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135652277
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H17ClN4O/c1-2-3-8-16-14-17-13(20)12(18-19-14)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,20)
InChIKeyQJCGSTGSNFLRIL-UHFFFAOYSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
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
6-(4-Chlorophenyl)-1,2,4-triazin-5(4h)-one
CID 135518891
6-(3-Chloro-4-fluorophenyl)-4-methyl-3-(methylamino)-1,2,4-triazin-5-one
CID 101620424
3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561209
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683774
6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one
CID 136779585
3-(butan-2-ylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779722

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135652277) is 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one is CCCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QJCGSTGSNFLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-2-3-8-16-14-17-13(20)12(18-19-14)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,20).
What are the key properties of 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 292.77 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-6-[(4-chlorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135652277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).