3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane

C18H22Cl2N4O — CID 161265975

IUPAC3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane
SMILESC.O=C(Nc1nccnn1)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O.CH4/c18-14-6-5-12(10-15(14)19)13(9-11-3-1-2-4-11)16(24)22-17-20-7-8-21-23-17;/h5-8,10-11,13H,1-4,9H2,(H,20,22,23,24);1H4
InChIKeyVDEPIVGCRAKLLU-UHFFFAOYSA-N
MW381.31 g/mol
LogP5.12
Rot. Bonds5

About 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane

3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane (PubChem CID 161265975) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane.

Molecular Properties

Compound Name3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane
PubChem CID161265975
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane
SMILESC.O=C(Nc1nccnn1)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O.CH4/c18-14-6-5-12(10-15(14)19)13(9-11-3-1-2-4-11)16(24)22-17-20-7-8-21-23-17;/h5-8,10-11,13H,1-4,9H2,(H,20,22,23,24);1H4
InChIKeyVDEPIVGCRAKLLU-UHFFFAOYSA-N
XLogP5.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-2-(3,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 142018521
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 46223569
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[3-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 69361210
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-4-ylpropanamide
CID 22315215
2-(3,4-dichlorophenyl)-3-(3-hydroxycyclopentyl)-N-(1,3-thiazol-2-yl)propanamide
CID 10000139
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide
CID 77300481

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane?
The IUPAC name of 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane (CID 161265975) is 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane.
What is the SMILES notation for 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane?
The canonical SMILES for 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane is C.O=C(Nc1nccnn1)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane?
The InChIKey is VDEPIVGCRAKLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O.CH4/c18-14-6-5-12(10-15(14)19)13(9-11-3-1-2-4-11)16(24)22-17-20-7-8-21-23-17;/h5-8,10-11,13H,1-4,9H2,(H,20,22,23,24);1H4.
What are the key properties of 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane?
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane has a molecular weight of 381.31 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane is sourced from PubChem (CID 161265975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).