3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

C18H24N4O — CID 135561123

IUPAC3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(NC3CCCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H24N4O/c1-12(2)14-9-7-13(8-10-14)11-16-17(23)20-18(22-21-16)19-15-5-3-4-6-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyBLGHODYTYOOBJV-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.23
Rot. Bonds5

About 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561123) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561123
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(NC3CCCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H24N4O/c1-12(2)14-9-7-13(8-10-14)11-16-17(23)20-18(22-21-16)19-15-5-3-4-6-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22,23)
InChIKeyBLGHODYTYOOBJV-UHFFFAOYSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxypropyl)amino]-6-[4-(propan-2-yl)benzyl]-1,2,4-triazin-5(4H)-one
CID 135561187
6-Benzyl-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
6-(4-Fluorobenzyl)-3-(prop-2-en-1-ylamino)-1,2,4-triazin-5-ol
CID 135561173
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
6-Methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5-ol
CID 135449193
3-(morpholin-4-yl)-6-[4-(propan-2-yl)benzyl]-1,2,4-triazin-5(4H)-one
CID 135561216
3-{[2-(morpholin-4-yl)ethyl]amino}-6-[4-(propan-2-yl)benzyl]-1,2,4-triazin-5(4H)-one
CID 135561235
3-(cyclohexylamino)-6-(4-methylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135760284
3-(cyclopentylamino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135561124
6-Benzyl-3-[(1-phenylethyl)amino]-1,2,4-triazin-5-ol
CID 135651883
N-(Cyclohexylaminomethyl)-3-(4-(2-methylpropyl)phenyl)propionamide
CID 3031102

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561123) is 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)c1ccc(Cc2nnc(NC3CCCC3)[nH]c2=O)cc1.
What is the InChIKey of 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is BLGHODYTYOOBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12(2)14-9-7-13(8-10-14)11-16-17(23)20-18(22-21-16)19-15-5-3-4-6-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 312.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).